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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/16779_5_TR-4288423b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-4288423b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1 Temperature: 1.050000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1 Temperature: 1.150000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -199.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502187 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.086 local terms energy: -109.010105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -214.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007232 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.005 local terms energy: -115.210123 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327902 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.678 local terms energy: -91.300462 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -160.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.265667 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.424 local terms energy: -85.246311 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -179.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438896 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -63.236 Base-Backbone interact. energy: 0.584 local terms energy: -100.407427 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562189 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.214 local terms energy: -83.821762 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.520 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128457 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.141 local terms energy: -89.412080 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821378 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.164 local terms energy: -62.816969 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256673 (E_RNA) where: Base-Base interactions energy: -4.564 where: short stacking energy: -4.564 Base-Backbone interact. energy: -0.000 local terms energy: -119.692144 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -125.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661190 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -201.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512192 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.122 local terms energy: -108.463360 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.731 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -251.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.434937 (E_RNA) where: Base-Base interactions energy: -139.104 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.055 local terms energy: -112.275854 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -219.177366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.177366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177366 (E_RNA) where: Base-Base interactions energy: -133.808 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.165 local terms energy: -85.204596 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -191.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.438924 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.123 local terms energy: -97.389106 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -180.101900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.101900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.101900 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.271 local terms energy: -78.818410 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.925122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925122 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.036 local terms energy: -76.185599 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -2.846 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670562 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.552 local terms energy: -84.837791 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -139.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.563323 (E_RNA) where: Base-Base interactions energy: -56.230 where: short stacking energy: -47.992 Base-Backbone interact. energy: 0.354 local terms energy: -83.687063 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.327 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -125.213652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.213652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.213652 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -33.517 Base-Backbone interact. energy: 0.630 local terms energy: -69.616758 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -271.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479235 (E_RNA) where: Base-Base interactions energy: -160.483 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.120 local terms energy: -110.875737 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -240.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.473206 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.023 local terms energy: -102.501440 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -179.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778488 (E_RNA) where: Base-Base interactions energy: -88.010 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.218 local terms energy: -91.549900 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -214.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854362 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -77.062 Base-Backbone interact. energy: 0.060 local terms energy: -94.182551 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -141.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.420315 (E_RNA) where: Base-Base interactions energy: -66.186 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.413 local terms energy: -74.821260 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -156.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.433475 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.162 local terms energy: -95.777079 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -122.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566064 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.875 local terms energy: -69.071991 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.798 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -113.431639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.431639 (E_RNA) where: Base-Base interactions energy: -44.489 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.115 local terms energy: -68.827585 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -282.491429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.491429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.491429 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.438 local terms energy: -107.754380 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -241.094917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094917 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.642 local terms energy: -107.758297 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -155.800973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.800973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.800973 (E_RNA) where: Base-Base interactions energy: -68.303 where: short stacking energy: -68.065 Base-Backbone interact. energy: 0.460 local terms energy: -87.957779 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -210.450267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.450267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.450267 (E_RNA) where: Base-Base interactions energy: -122.815 where: short stacking energy: -81.423 Base-Backbone interact. energy: 6.502 local terms energy: -94.136630 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -22.151 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -174.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.609854 (E_RNA) where: Base-Base interactions energy: -88.258 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.335 local terms energy: -86.016699 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -14.096 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -139.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990694 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.295 local terms energy: -84.488698 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -121.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075472 (E_RNA) where: Base-Base interactions energy: -51.004 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.044 local terms energy: -70.027799 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.049649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.049649 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.527 local terms energy: -67.471196 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -289.710758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.710758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.710758 (E_RNA) where: Base-Base interactions energy: -174.388 where: short stacking energy: -106.739 Base-Backbone interact. energy: -0.224 local terms energy: -115.098145 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -251.381083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381083 (E_RNA) where: Base-Base interactions energy: -144.100 where: short stacking energy: -89.357 Base-Backbone interact. energy: 0.066 local terms energy: -107.347203 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416508 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.561 local terms energy: -84.511058 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919399 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.206 local terms energy: -90.212634 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -228.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838314 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -87.224 Base-Backbone interact. energy: -0.115 local terms energy: -83.359891 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -135.051449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.051449 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -47.177 Base-Backbone interact. energy: 0.067 local terms energy: -84.225326 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -4.725 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -159.505192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.505192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.505192 (E_RNA) where: Base-Base interactions energy: -86.443 where: short stacking energy: -49.828 Base-Backbone interact. energy: 0.182 local terms energy: -73.243573 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -129.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.871256 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -49.617 Base-Backbone interact. energy: -1.051 local terms energy: -76.341629 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -134.369817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.369817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.369817 (E_RNA) where: Base-Base interactions energy: -52.242 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.049 local terms energy: -82.078161 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -157.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.250177 (E_RNA) where: Base-Base interactions energy: -80.087 where: short stacking energy: -46.061 Base-Backbone interact. energy: -0.672 local terms energy: -76.491147 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -291.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.666925 (E_RNA) where: Base-Base interactions energy: -183.871 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.245 local terms energy: -107.551056 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -25.289 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332425 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.872 local terms energy: -110.067201 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -251.652909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.652909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.652909 (E_RNA) where: Base-Base interactions energy: -156.981 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.727 local terms energy: -93.945256 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -268.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.893722 (E_RNA) where: Base-Base interactions energy: -188.447 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.410 local terms energy: -80.036781 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -254.144931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144931 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -76.659 Base-Backbone interact. energy: 1.382 local terms energy: -95.874965 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -212.218309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.218309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218309 (E_RNA) where: Base-Base interactions energy: -121.372 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.017 local terms energy: -90.829959 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.024142 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.105 local terms energy: -73.257128 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -8.516 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -170.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632858 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.195 local terms energy: -79.081779 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -10.590 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -143.966774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.966774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.966774 (E_RNA) where: Base-Base interactions energy: -72.848 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.505 local terms energy: -70.614164 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -164.841650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.841650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.841650 (E_RNA) where: Base-Base interactions energy: -102.490 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.063 local terms energy: -62.288381 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -323.025735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025735 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -100.216 Base-Backbone interact. energy: -1.568 local terms energy: -110.998818 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -269.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.968026 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.832 local terms energy: -98.309179 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.890261 (E_RNA) where: Base-Base interactions energy: -191.176 where: short stacking energy: -99.801 Base-Backbone interact. energy: 1.872 local terms energy: -97.586017 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -217.670236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670236 (E_RNA) where: Base-Base interactions energy: -124.502 where: short stacking energy: -62.197 Base-Backbone interact. energy: 0.497 local terms energy: -93.664485 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -12.087 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -246.619088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.619088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.619088 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.155 local terms energy: -86.605050 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -21.697 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -194.659164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.659164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.659164 (E_RNA) where: Base-Base interactions energy: -105.771 where: short stacking energy: -68.173 Base-Backbone interact. energy: 1.445 local terms energy: -90.333157 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -151.056397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.056397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.056397 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -47.302 Base-Backbone interact. energy: 0.460 local terms energy: -85.738379 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -178.043222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.043222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.043222 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.633 local terms energy: -81.891132 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -11.607 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -185.460954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.460954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.460954 (E_RNA) where: Base-Base interactions energy: -97.833 where: short stacking energy: -45.792 Base-Backbone interact. energy: -0.257 local terms energy: -87.370915 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -7.677 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -147.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.726979 (E_RNA) where: Base-Base interactions energy: -70.020 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.362 local terms energy: -77.345057 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -328.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786786 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.508 local terms energy: -107.306354 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -322.196009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.196009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.196009 (E_RNA) where: Base-Base interactions energy: -206.773 where: short stacking energy: -95.543 Base-Backbone interact. energy: -1.957 local terms energy: -113.466095 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -269.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478800 (E_RNA) where: Base-Base interactions energy: -166.118 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.932 local terms energy: -102.428947 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.710 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -285.502640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.502640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.502640 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.661 local terms energy: -90.412586 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -217.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.932447 (E_RNA) where: Base-Base interactions energy: -118.976 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.140 local terms energy: -98.817359 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -17.177 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -188.061228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.061228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.061228 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -63.489 Base-Backbone interact. energy: 0.568 local terms energy: -78.428072 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -142.147115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.147115 (E_RNA) where: Base-Base interactions energy: -63.620 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.180 local terms energy: -78.347157 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -183.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.003298 (E_RNA) where: Base-Base interactions energy: -100.522 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.049 local terms energy: -82.432614 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -164.191437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.191437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.191437 (E_RNA) where: Base-Base interactions energy: -93.427 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.678 local terms energy: -70.087194 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -105.713260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.713260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.713260 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -36.487 Base-Backbone interact. energy: -1.850 local terms energy: -62.120627 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -346.638329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.638329 (E_RNA) where: Base-Base interactions energy: -227.121 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.027 local terms energy: -119.490365 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -300.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.027184 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.486 local terms energy: -103.804713 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -295.969454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.969454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.969454 (E_RNA) where: Base-Base interactions energy: -191.459 where: short stacking energy: -77.103 Base-Backbone interact. energy: 0.308 local terms energy: -104.819072 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -256.581031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.581031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.581031 (E_RNA) where: Base-Base interactions energy: -157.620 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.431 local terms energy: -98.530784 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -217.839262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.839262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.839262 (E_RNA) where: Base-Base interactions energy: -114.677 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.804 local terms energy: -102.357636 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -20.543 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -206.727011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727011 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.275 local terms energy: -92.034298 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -13.529 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -150.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.074166 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.302 local terms energy: -89.599600 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -122.174599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.174599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.174599 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -46.775 Base-Backbone interact. energy: 0.357 local terms energy: -73.294628 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -146.951640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.951640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.951640 (E_RNA) where: Base-Base interactions energy: -66.666 where: short stacking energy: -39.335 Base-Backbone interact. energy: -0.128 local terms energy: -80.157862 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -6.903 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -125.520533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520533 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.140 local terms energy: -75.641274 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -9.133 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: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -353.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.797070 (E_RNA) where: Base-Base interactions energy: -238.017 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.160 local terms energy: -115.620527 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -337.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.558221 (E_RNA) where: Base-Base interactions energy: -230.201 where: short stacking energy: -96.866 Base-Backbone interact. energy: 0.045 local terms energy: -107.402219 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -26.103 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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -301.914909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.914909 (E_RNA) where: Base-Base interactions energy: -196.525 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.182 local terms energy: -105.208269 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -12.782 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -223.189139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189139 (E_RNA) where: Base-Base interactions energy: -128.044 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.133 local terms energy: -95.011745 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -16.118 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -229.823379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823379 (E_RNA) where: Base-Base interactions energy: -130.765 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.100 local terms energy: -98.959198 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -216.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838822 (E_RNA) where: Base-Base interactions energy: -128.322 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.930 local terms energy: -87.587678 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -190.731904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.731904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.731904 (E_RNA) where: Base-Base interactions energy: -112.163 where: short stacking energy: -68.769 Base-Backbone interact. energy: 1.837 local terms energy: -80.405800 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -10.919 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -150.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.283482 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -46.384 Base-Backbone interact. energy: 2.167 local terms energy: -84.198812 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -1.916 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -121.017947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.017947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.017947 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.567 local terms energy: -71.661604 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.985 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.889258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.889258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.889258 (E_RNA) where: Base-Base interactions energy: -31.102 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.148 local terms energy: -76.639195 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.632 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -347.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.379785 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -111.196 Base-Backbone interact. energy: -1.060 local terms energy: -112.155080 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -27.392 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -335.341912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.341912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.341912 (E_RNA) where: Base-Base interactions energy: -229.164 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.532 local terms energy: -105.645023 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -237.744918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.744918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.744918 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.165 local terms energy: -111.098744 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -298.265312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.265312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265312 (E_RNA) where: Base-Base interactions energy: -194.622 where: short stacking energy: -95.234 Base-Backbone interact. energy: 1.839 local terms energy: -105.481840 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -23.000 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -222.890209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.890209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890209 (E_RNA) where: Base-Base interactions energy: -137.701 where: short stacking energy: -76.709 Base-Backbone interact. energy: 0.041 local terms energy: -85.230201 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -10.937 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -182.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.300972 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.333 local terms energy: -88.919901 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.855 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -184.435350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435350 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.526 local terms energy: -70.647494 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -6.432 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -130.946197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.946197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.946197 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -41.090 Base-Backbone interact. energy: 0.099 local terms energy: -81.345167 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -140.777860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.777860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.777860 (E_RNA) where: Base-Base interactions energy: -72.712 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.277 local terms energy: -67.789016 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -2.543 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -113.893473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.893473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.893473 (E_RNA) where: Base-Base interactions energy: -58.577 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.212 local terms energy: -55.104183 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -349.602780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.602780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602780 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -112.166 Base-Backbone interact. energy: -1.568 local terms energy: -109.146142 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -330.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.251382 (E_RNA) where: Base-Base interactions energy: -227.217 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.009 local terms energy: -103.025849 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -234.494379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.494379 (E_RNA) where: Base-Base interactions energy: -133.922 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.477 local terms energy: -100.095188 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -295.594643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.594643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594643 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -87.037 Base-Backbone interact. energy: 0.563 local terms energy: -98.220337 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -213.264528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.264528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264528 (E_RNA) where: Base-Base interactions energy: -131.051 where: short stacking energy: -68.571 Base-Backbone interact. energy: 2.281 local terms energy: -84.494124 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -17.245 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -235.455865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455865 (E_RNA) where: Base-Base interactions energy: -143.286 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.092 local terms energy: -92.078491 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -183.998195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.998195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.998195 (E_RNA) where: Base-Base interactions energy: -101.656 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.589 local terms energy: -81.753145 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -140.906276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.906276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.906276 (E_RNA) where: Base-Base interactions energy: -73.217 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.418 local terms energy: -67.271706 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -122.487677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.487677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.487677 (E_RNA) where: Base-Base interactions energy: -57.912 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.391 local terms energy: -64.184397 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -124.694799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.694799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.694799 (E_RNA) where: Base-Base interactions energy: -73.897 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.522 local terms energy: -50.275596 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: 3.693 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -351.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727004 (E_RNA) where: Base-Base interactions energy: -240.774 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.315 local terms energy: -110.637908 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -328.632406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632406 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -90.450 Base-Backbone interact. energy: -1.107 local terms energy: -115.545532 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -305.628626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.628626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.628626 (E_RNA) where: Base-Base interactions energy: -209.077 where: short stacking energy: -75.497 Base-Backbone interact. energy: -0.423 local terms energy: -96.128583 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -230.486438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.486438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.486438 (E_RNA) where: Base-Base interactions energy: -124.131 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.018 local terms energy: -106.337810 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -238.362173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.362173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.362173 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.179 local terms energy: -95.275773 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -16.019 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -225.638710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.638710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638710 (E_RNA) where: Base-Base interactions energy: -145.586 where: short stacking energy: -56.568 Base-Backbone interact. energy: 0.590 local terms energy: -80.642450 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -150.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.479007 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -51.866 Base-Backbone interact. energy: -0.231 local terms energy: -74.170724 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -167.615640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.615640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.615640 (E_RNA) where: Base-Base interactions energy: -84.875 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.803 local terms energy: -81.937913 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -131.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.460393 (E_RNA) where: Base-Base interactions energy: -70.064 where: short stacking energy: -32.505 Base-Backbone interact. energy: 0.575 local terms energy: -61.971373 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: 1.631 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -112.207113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.207113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.207113 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -31.342 Base-Backbone interact. energy: -0.468 local terms energy: -67.300838 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -5.250 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -362.662861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.662861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.662861 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.766 local terms energy: -116.852063 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -336.596701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.596701 (E_RNA) where: Base-Base interactions energy: -229.866 where: short stacking energy: -108.301 Base-Backbone interact. energy: -1.448 local terms energy: -105.283357 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.605 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -314.811844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.811844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.811844 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.437 local terms energy: -103.296162 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -249.985799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.985799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.985799 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -80.338 Base-Backbone interact. energy: 1.242 local terms energy: -97.222136 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -226.180382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.180382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.180382 (E_RNA) where: Base-Base interactions energy: -133.455 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.352 local terms energy: -92.373116 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -250.226888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.226888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.226888 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.519 local terms energy: -98.059670 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -14.117 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -134.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.063692 (E_RNA) where: Base-Base interactions energy: -52.800 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.798 local terms energy: -80.465007 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -19.801 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -177.322842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.322842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.322842 (E_RNA) where: Base-Base interactions energy: -100.005 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.674 local terms energy: -76.643887 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.517620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.517620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.517620 (E_RNA) where: Base-Base interactions energy: -56.336 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.474 local terms energy: -61.707321 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -112.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147581 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.098 local terms energy: -66.708796 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -6.058 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -367.146430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.146430 (E_RNA) where: Base-Base interactions energy: -253.587 where: short stacking energy: -100.754 Base-Backbone interact. energy: 0.253 local terms energy: -113.812981 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -339.942677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942677 (E_RNA) where: Base-Base interactions energy: -222.718 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.364 local terms energy: -116.860967 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.875 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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -323.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.572219 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.007 local terms energy: -99.759235 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -255.951193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.951193 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.315 local terms energy: -97.575541 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -257.322830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.322830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.322830 (E_RNA) where: Base-Base interactions energy: -170.941 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.765 local terms energy: -85.617475 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -201.637012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.637012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637012 (E_RNA) where: Base-Base interactions energy: -113.825 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.098 local terms energy: -87.714767 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -188.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.505754 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -61.151 Base-Backbone interact. energy: -1.170 local terms energy: -67.427491 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -126.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.196857 (E_RNA) where: Base-Base interactions energy: -56.334 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.668 local terms energy: -69.194666 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -0.899 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -121.527535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.527535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.527535 (E_RNA) where: Base-Base interactions energy: -51.355 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.210 local terms energy: -69.961652 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -3.604 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -113.495311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495311 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.099 local terms energy: -76.400016 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -5.148 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -364.860138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.860138 (E_RNA) where: Base-Base interactions energy: -250.861 where: short stacking energy: -103.218 Base-Backbone interact. energy: -1.473 local terms energy: -112.526688 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.514 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -324.870916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.870916 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.613 local terms energy: -113.920386 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -352.915247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.915247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.915247 (E_RNA) where: Base-Base interactions energy: -237.041 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.111 local terms energy: -115.763651 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -34.354 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -273.002122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002122 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -79.772 Base-Backbone interact. energy: -1.300 local terms energy: -97.003963 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -252.116848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.116848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.116848 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.158 local terms energy: -100.204715 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -25.919 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: 17 Temperature: 1.150000 Total energy: -201.981208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.981208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.981208 (E_RNA) where: Base-Base interactions energy: -116.541 where: short stacking energy: -61.442 Base-Backbone interact. energy: -1.241 local terms energy: -84.199708 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -7.699 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -190.366382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.366382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.366382 (E_RNA) where: Base-Base interactions energy: -113.594 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.225 local terms energy: -76.548240 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -12.564 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -115.581197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.581197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.581197 (E_RNA) where: Base-Base interactions energy: -46.734 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.084 local terms energy: -68.762903 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -8.172 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -113.738562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.738562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.738562 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -33.042 Base-Backbone interact. energy: 0.148 local terms energy: -70.300916 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -122.108381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.108381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.108381 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.163 local terms energy: -74.880894 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: 2.181 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -374.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.832390 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.382 local terms energy: -115.125004 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -25.882 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -314.136263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136263 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -95.784 Base-Backbone interact. energy: -1.351 local terms energy: -109.975343 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -336.972753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.972753 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.439 local terms energy: -107.940270 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -27.831 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -277.584110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.584110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.584110 (E_RNA) where: Base-Base interactions energy: -181.923 where: short stacking energy: -77.908 Base-Backbone interact. energy: 1.047 local terms energy: -96.707863 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -217.822453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.822453 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -76.787 Base-Backbone interact. energy: -0.154 local terms energy: -84.374085 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -249.878322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.878322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.878322 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.108 local terms energy: -98.002281 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -204.204720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.204720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.204720 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -50.205 Base-Backbone interact. energy: 1.691 local terms energy: -68.322391 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -131.783625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.783625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.783625 (E_RNA) where: Base-Base interactions energy: -63.395 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.373 local terms energy: -68.015384 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -2.483 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -120.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691364 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.089 local terms energy: -77.565770 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -0.977 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -172.236608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.236608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.236608 (E_RNA) where: Base-Base interactions energy: -94.232 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.387 local terms energy: -77.617456 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -358.145202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145202 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -111.413 Base-Backbone interact. energy: 0.201 local terms energy: -101.540921 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -343.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198521 (E_RNA) where: Base-Base interactions energy: -227.575 where: short stacking energy: -110.057 Base-Backbone interact. energy: -2.421 local terms energy: -113.202722 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -34.391 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -317.087820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.087820 (E_RNA) where: Base-Base interactions energy: -204.535 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.820 local terms energy: -111.733020 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -266.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704479 (E_RNA) where: Base-Base interactions energy: -170.524 where: short stacking energy: -72.367 Base-Backbone interact. energy: -1.757 local terms energy: -94.423484 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -230.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.642998 (E_RNA) where: Base-Base interactions energy: -127.268 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.787 local terms energy: -102.587403 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -10.497 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -212.544240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.544240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544240 (E_RNA) where: Base-Base interactions energy: -121.199 where: short stacking energy: -69.828 Base-Backbone interact. energy: 0.059 local terms energy: -91.404615 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.190 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -226.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.672644 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -73.941 Base-Backbone interact. energy: -1.110 local terms energy: -83.005079 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -125.672773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.672773 (E_RNA) where: Base-Base interactions energy: -49.096 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.201 local terms energy: -76.376277 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -4.884 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -122.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.410094 (E_RNA) where: Base-Base interactions energy: -44.631 where: short stacking energy: -43.697 Base-Backbone interact. energy: 3.496 local terms energy: -81.275311 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -111.850548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.850548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.850548 (E_RNA) where: Base-Base interactions energy: -56.282 where: short stacking energy: -46.732 Base-Backbone interact. energy: 2.964 local terms energy: -58.532343 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -348.327542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.327542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327542 (E_RNA) where: Base-Base interactions energy: -234.369 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.419 local terms energy: -113.538639 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -352.858388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858388 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -109.696 Base-Backbone interact. energy: 0.342 local terms energy: -108.314245 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -314.998502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998502 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -90.812 Base-Backbone interact. energy: -0.185 local terms energy: -97.680022 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -263.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.903221 (E_RNA) where: Base-Base interactions energy: -164.507 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.769 local terms energy: -98.626957 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -20.003 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -240.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.814259 (E_RNA) where: Base-Base interactions energy: -140.150 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.105 local terms energy: -100.559408 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.649 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -206.370869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.370869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.370869 (E_RNA) where: Base-Base interactions energy: -112.465 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.104 local terms energy: -93.801465 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -231.407948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.407948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407948 (E_RNA) where: Base-Base interactions energy: -140.135 where: short stacking energy: -70.023 Base-Backbone interact. energy: -0.170 local terms energy: -91.103267 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -16.688 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -158.587503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.587503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.587503 (E_RNA) where: Base-Base interactions energy: -71.758 where: short stacking energy: -43.508 Base-Backbone interact. energy: -1.035 local terms energy: -85.794951 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -9.957 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -118.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.654350 (E_RNA) where: Base-Base interactions energy: -49.892 where: short stacking energy: -40.378 Base-Backbone interact. energy: 3.641 local terms energy: -72.403744 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -114.138021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.138021 (E_RNA) where: Base-Base interactions energy: -39.125 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.347 local terms energy: -74.665609 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -341.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.361245 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -102.162 Base-Backbone interact. energy: -1.220 local terms energy: -114.991645 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -28.327 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -358.541892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.541892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.541892 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -102.391 Base-Backbone interact. energy: -1.148 local terms energy: -110.973157 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -318.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.573356 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.175 local terms energy: -101.855970 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -21.544 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -273.808537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.808537 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.175 local terms energy: -100.654681 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -17.293 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -257.105417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105417 (E_RNA) where: Base-Base interactions energy: -169.950 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.923 local terms energy: -86.232096 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -226.755201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.755201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.755201 (E_RNA) where: Base-Base interactions energy: -136.331 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.242 local terms energy: -90.182121 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -16.932 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -191.707726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.707726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.707726 (E_RNA) where: Base-Base interactions energy: -109.732 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.413 local terms energy: -81.562129 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -173.783672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.783672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.783672 (E_RNA) where: Base-Base interactions energy: -91.425 where: short stacking energy: -64.291 Base-Backbone interact. energy: 0.404 local terms energy: -82.762282 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -157.919225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.919225 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.033 local terms energy: -93.260184 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -114.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.298064 (E_RNA) where: Base-Base interactions energy: -34.989 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.398 local terms energy: -78.911174 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -346.529284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.529284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.529284 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.022 local terms energy: -118.483548 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -343.343064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343064 (E_RNA) where: Base-Base interactions energy: -223.729 where: short stacking energy: -116.791 Base-Backbone interact. energy: 0.330 local terms energy: -119.944617 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -30.776 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -323.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.297865 (E_RNA) where: Base-Base interactions energy: -212.383 where: short stacking energy: -101.040 Base-Backbone interact. energy: -1.351 local terms energy: -109.563598 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -292.488822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.488822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.488822 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.824 local terms energy: -95.145734 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -261.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.022074 (E_RNA) where: Base-Base interactions energy: -172.944 where: short stacking energy: -72.799 Base-Backbone interact. energy: 0.421 local terms energy: -88.498912 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -16.053 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -227.362853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.362853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.362853 (E_RNA) where: Base-Base interactions energy: -141.722 where: short stacking energy: -66.212 Base-Backbone interact. energy: -0.700 local terms energy: -84.941400 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -187.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.810460 (E_RNA) where: Base-Base interactions energy: -105.548 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.334 local terms energy: -81.928124 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -148.599236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.599236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.599236 (E_RNA) where: Base-Base interactions energy: -68.426 where: short stacking energy: -37.904 Base-Backbone interact. energy: 1.875 local terms energy: -82.048388 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -114.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.191584 (E_RNA) where: Base-Base interactions energy: -33.589 where: short stacking energy: -31.190 Base-Backbone interact. energy: -1.093 local terms energy: -79.509565 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -2.036 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -184.287666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287666 (E_RNA) where: Base-Base interactions energy: -114.258 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.254 local terms energy: -69.775570 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -8.153 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -346.022501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022501 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.150 local terms energy: -114.256563 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -349.516179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.516179 (E_RNA) where: Base-Base interactions energy: -225.816 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.672 local terms energy: -123.027954 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -322.484057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.484057 (E_RNA) where: Base-Base interactions energy: -215.052 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.184 local terms energy: -107.248317 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -287.933257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.933257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.933257 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.386 local terms energy: -101.061188 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.289 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -270.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.585898 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.804 local terms energy: -103.391845 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -19.480 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -239.658789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.658789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.658789 (E_RNA) where: Base-Base interactions energy: -145.602 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.192 local terms energy: -93.864748 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -205.611159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.611159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.611159 (E_RNA) where: Base-Base interactions energy: -126.326 where: short stacking energy: -61.188 Base-Backbone interact. energy: -0.985 local terms energy: -78.299735 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -6.232 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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -129.427201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.427201 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -50.177 Base-Backbone interact. energy: 2.224 local terms energy: -74.416169 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -131.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.667025 (E_RNA) where: Base-Base interactions energy: -58.067 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.310 local terms energy: -73.289600 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -197.989362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.989362 (E_RNA) where: Base-Base interactions energy: -120.872 where: short stacking energy: -50.697 Base-Backbone interact. energy: -1.129 local terms energy: -75.988688 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -331.948185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948185 (E_RNA) where: Base-Base interactions energy: -221.350 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.037 local terms energy: -110.561726 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -27.827 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -337.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.454247 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -108.528 Base-Backbone interact. energy: 1.506 local terms energy: -114.124658 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -346.444555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444555 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -105.062 Base-Backbone interact. energy: -1.444 local terms energy: -117.384252 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -305.121551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.121551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.121551 (E_RNA) where: Base-Base interactions energy: -191.742 where: short stacking energy: -98.370 Base-Backbone interact. energy: -1.619 local terms energy: -111.760498 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -234.338451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.338451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338451 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.536 local terms energy: -93.448956 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -246.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.737541 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -74.386 Base-Backbone interact. energy: -1.301 local terms energy: -87.013206 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -13.903 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -238.628779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.628779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628779 (E_RNA) where: Base-Base interactions energy: -140.190 where: short stacking energy: -69.232 Base-Backbone interact. energy: -1.014 local terms energy: -97.425003 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -168.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627719 (E_RNA) where: Base-Base interactions energy: -91.583 where: short stacking energy: -55.684 Base-Backbone interact. energy: -1.365 local terms energy: -75.679300 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -182.572447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.572447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.572447 (E_RNA) where: Base-Base interactions energy: -104.934 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.552 local terms energy: -77.086093 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.836284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.836284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.836284 (E_RNA) where: Base-Base interactions energy: -57.664 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.246 local terms energy: -68.925632 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -6.388 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -346.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.354719 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.819 local terms energy: -115.879572 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -346.521227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521227 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -108.153 Base-Backbone interact. energy: 0.612 local terms energy: -118.613409 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -28.722 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: 25 Temperature: 1.000000 Total energy: -318.213366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.213366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.213366 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.405 local terms energy: -110.254137 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -295.902969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.902969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.902969 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.166 local terms energy: -103.260101 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -17.107 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -258.329722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.329722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.329722 (E_RNA) where: Base-Base interactions energy: -155.861 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.087 local terms energy: -102.382052 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -233.056637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.056637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.056637 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -66.510 Base-Backbone interact. energy: -1.137 local terms energy: -78.471069 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -11.831 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -258.259707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.259707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.259707 (E_RNA) where: Base-Base interactions energy: -159.240 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.488 local terms energy: -98.531625 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -204.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.458646 (E_RNA) where: Base-Base interactions energy: -117.959 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.210 local terms energy: -86.290018 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -11.275 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -217.235990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.235990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.235990 (E_RNA) where: Base-Base interactions energy: -139.146 where: short stacking energy: -67.287 Base-Backbone interact. energy: 0.623 local terms energy: -78.712359 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.127 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -113.296422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.296422 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -31.349 Base-Backbone interact. energy: 1.713 local terms energy: -70.858443 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -8.576 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -350.008882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.008882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.008882 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.730 local terms energy: -108.281239 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -337.894607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.894607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.894607 (E_RNA) where: Base-Base interactions energy: -218.341 where: short stacking energy: -101.096 Base-Backbone interact. energy: -1.125 local terms energy: -118.428574 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -334.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.248744 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.137 local terms energy: -109.629453 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -303.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509731 (E_RNA) where: Base-Base interactions energy: -207.042 where: short stacking energy: -95.444 Base-Backbone interact. energy: 0.911 local terms energy: -97.378601 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -237.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179041 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.427 local terms energy: -90.632412 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -228.017051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017051 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.516 local terms energy: -80.327233 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -16.949 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -211.694597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694597 (E_RNA) where: Base-Base interactions energy: -123.338 where: short stacking energy: -70.345 Base-Backbone interact. energy: -1.959 local terms energy: -86.397879 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -220.699853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.699853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.699853 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -57.878 Base-Backbone interact. energy: 2.043 local terms energy: -81.676206 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -212.781820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.781820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781820 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.254 local terms energy: -73.015286 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -120.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.252812 (E_RNA) where: Base-Base interactions energy: -47.419 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.157 local terms energy: -72.676784 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -365.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211589 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -110.496 Base-Backbone interact. energy: -2.530 local terms energy: -118.240285 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -329.515927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.515927 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.231 local terms energy: -103.300639 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -325.474753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.474753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474753 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.206 local terms energy: -102.909488 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -21.014 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -270.601958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.601958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.601958 (E_RNA) where: Base-Base interactions energy: -172.423 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.193 local terms energy: -97.986062 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -15.589 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -289.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.815939 (E_RNA) where: Base-Base interactions energy: -195.683 where: short stacking energy: -82.621 Base-Backbone interact. energy: 0.023 local terms energy: -94.156492 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -21.641 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -202.040595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.040595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.040595 (E_RNA) where: Base-Base interactions energy: -111.773 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.190 local terms energy: -90.077609 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -196.365766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.365766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365766 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.257 local terms energy: -88.196688 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -18.443 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -254.177922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.177922 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.636 local terms energy: -87.813068 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -169.844939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.844939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.844939 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.325 local terms energy: -75.308964 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -119.080346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080346 (E_RNA) where: Base-Base interactions energy: -37.282 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.267 local terms energy: -81.531595 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -356.526546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.526546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.526546 (E_RNA) where: Base-Base interactions energy: -245.715 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.336 local terms energy: -110.476084 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -26.813 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -335.651481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.651481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.651481 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.699 local terms energy: -100.978257 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -310.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.975264 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.517 local terms energy: -107.910658 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -255.998476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.998476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.998476 (E_RNA) where: Base-Base interactions energy: -170.064 where: short stacking energy: -75.166 Base-Backbone interact. energy: 0.102 local terms energy: -86.037232 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -286.818259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.818259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.818259 (E_RNA) where: Base-Base interactions energy: -191.091 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.073 local terms energy: -95.654106 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -15.999 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: 28 Temperature: 1.150000 Total energy: -188.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.722381 (E_RNA) where: Base-Base interactions energy: -100.265 where: short stacking energy: -56.503 Base-Backbone interact. energy: -0.325 local terms energy: -88.132637 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -232.308048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.308048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.308048 (E_RNA) where: Base-Base interactions energy: -135.492 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.558 local terms energy: -96.258183 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -180.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.946520 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.298 local terms energy: -73.838306 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -222.473355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473355 (E_RNA) where: Base-Base interactions energy: -132.443 where: short stacking energy: -59.667 Base-Backbone interact. energy: 0.599 local terms energy: -90.629328 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -129.256906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.256906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.256906 (E_RNA) where: Base-Base interactions energy: -60.900 where: short stacking energy: -49.432 Base-Backbone interact. energy: 0.250 local terms energy: -68.607087 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -351.171094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.171094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171094 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -108.392 Base-Backbone interact. energy: 0.447 local terms energy: -117.627754 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -315.732146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.732146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.732146 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -87.870 Base-Backbone interact. energy: -1.015 local terms energy: -118.445842 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.844 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -320.187817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.187817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.187817 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.040 local terms energy: -95.555823 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -16.427 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -290.686121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.686121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686121 (E_RNA) where: Base-Base interactions energy: -196.195 where: short stacking energy: -84.374 Base-Backbone interact. energy: -0.244 local terms energy: -94.246485 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -254.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.732516 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.467 local terms energy: -93.676114 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -276.017447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.017447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.017447 (E_RNA) where: Base-Base interactions energy: -185.625 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.855 local terms energy: -89.537275 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -18.694 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -186.910418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.910418 (E_RNA) where: Base-Base interactions energy: -106.222 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.260 local terms energy: -80.428615 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -217.250161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.250161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.250161 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.069 local terms energy: -75.631414 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -174.652477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.652477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.652477 (E_RNA) where: Base-Base interactions energy: -92.823 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.587 local terms energy: -81.242546 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -121.729500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.729500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.729500 (E_RNA) where: Base-Base interactions energy: -43.439 where: short stacking energy: -38.545 Base-Backbone interact. energy: 0.895 local terms energy: -79.185137 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -2.085 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -344.746449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.746449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.746449 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.465 local terms energy: -110.031667 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.162 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: 30 Temperature: 0.950000 Total energy: -322.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.010019 (E_RNA) where: Base-Base interactions energy: -205.571 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.125 local terms energy: -116.314317 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -293.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.885887 (E_RNA) where: Base-Base interactions energy: -191.547 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.425 local terms energy: -101.913224 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -321.795546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.795546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.795546 (E_RNA) where: Base-Base interactions energy: -216.271 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.637 local terms energy: -104.888077 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -298.528824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528824 (E_RNA) where: Base-Base interactions energy: -192.201 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.955 local terms energy: -105.373649 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -248.106161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106161 (E_RNA) where: Base-Base interactions energy: -154.453 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.174 local terms energy: -93.478599 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -23.914 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -193.083262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.083262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.083262 (E_RNA) where: Base-Base interactions energy: -106.998 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.589 local terms energy: -85.496562 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -213.707656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.707656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.707656 (E_RNA) where: Base-Base interactions energy: -137.135 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.338 local terms energy: -76.234592 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -123.848449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848449 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -34.416 Base-Backbone interact. energy: 3.220 local terms energy: -80.177431 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -170.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.007066 (E_RNA) where: Base-Base interactions energy: -110.001 where: short stacking energy: -49.151 Base-Backbone interact. energy: -0.293 local terms energy: -59.712747 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -343.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.695954 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -103.855 Base-Backbone interact. energy: 1.926 local terms energy: -111.185683 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -27.956 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -298.244565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.244565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.244565 (E_RNA) where: Base-Base interactions energy: -197.646 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.706 local terms energy: -99.892768 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -17.691 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -319.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.321691 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.246 local terms energy: -102.325521 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -339.836849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.836849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.836849 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -89.147 Base-Backbone interact. energy: -2.171 local terms energy: -103.193390 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -330.374967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.374967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.374967 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.581 local terms energy: -105.130010 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -248.478121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.478121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.478121 (E_RNA) where: Base-Base interactions energy: -160.066 where: short stacking energy: -68.491 Base-Backbone interact. energy: 0.849 local terms energy: -89.261124 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -17.430 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -196.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.246580 (E_RNA) where: Base-Base interactions energy: -104.655 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.037 local terms energy: -91.554612 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -15.346 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -219.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.796036 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.202 local terms energy: -84.824627 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -18.315 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -124.771239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.771239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.771239 (E_RNA) where: Base-Base interactions energy: -41.983 where: short stacking energy: -29.610 Base-Backbone interact. energy: -1.783 local terms energy: -81.005424 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -152.614638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.614638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.614638 (E_RNA) where: Base-Base interactions energy: -70.840 where: short stacking energy: -41.027 Base-Backbone interact. energy: -0.250 local terms energy: -81.524303 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -329.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.088304 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -100.331 Base-Backbone interact. energy: -3.016 local terms energy: -102.212399 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -347.653442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653442 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.222 local terms energy: -103.888752 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -347.768959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768959 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.464 local terms energy: -102.040635 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -317.646934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.646934 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -101.071 Base-Backbone interact. energy: 0.346 local terms energy: -110.258713 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -27.775 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -323.185464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.185464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.185464 (E_RNA) where: Base-Base interactions energy: -226.834 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.673 local terms energy: -95.679003 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -23.690 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -256.897628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.897628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.897628 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -81.831 Base-Backbone interact. energy: 0.256 local terms energy: -83.787057 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -18.058 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -225.309961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309961 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.212 local terms energy: -76.793406 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -4.832 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: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -183.994381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.994381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.994381 (E_RNA) where: Base-Base interactions energy: -98.991 where: short stacking energy: -52.996 Base-Backbone interact. energy: -0.109 local terms energy: -84.894241 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -135.583023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.583023 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -45.074 Base-Backbone interact. energy: 2.583 local terms energy: -78.600896 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -2.082 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -117.363159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.363159 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -26.194 Base-Backbone interact. energy: 0.625 local terms energy: -67.500059 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 0.131 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -325.263291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.263291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263291 (E_RNA) where: Base-Base interactions energy: -225.450 where: short stacking energy: -98.293 Base-Backbone interact. energy: -2.645 local terms energy: -97.168099 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -21.154 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -351.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442011 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -89.387 Base-Backbone interact. energy: -1.243 local terms energy: -108.248693 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -332.164675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164675 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.894 local terms energy: -108.857673 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -32.036 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -348.286084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.286084 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.021 local terms energy: -117.157514 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.190 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -288.871587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.871587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.871587 (E_RNA) where: Base-Base interactions energy: -184.912 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.331 local terms energy: -103.628696 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -264.513632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.513632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.513632 (E_RNA) where: Base-Base interactions energy: -171.814 where: short stacking energy: -84.690 Base-Backbone interact. energy: 0.084 local terms energy: -92.783568 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -222.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281727 (E_RNA) where: Base-Base interactions energy: -145.307 where: short stacking energy: -66.775 Base-Backbone interact. energy: 0.469 local terms energy: -77.442918 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -203.618844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.618844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.618844 (E_RNA) where: Base-Base interactions energy: -113.944 where: short stacking energy: -59.414 Base-Backbone interact. energy: 1.835 local terms energy: -91.509943 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -11.607 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -108.114414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.114414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.114414 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -40.697 Base-Backbone interact. energy: 0.403 local terms energy: -67.448191 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -103.324650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.324650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324650 (E_RNA) where: Base-Base interactions energy: -36.166 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.953 local terms energy: -66.206502 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -372.439085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439085 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -93.268 Base-Backbone interact. energy: -1.193 local terms energy: -107.318423 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.375 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -331.866429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.866429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866429 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.064 local terms energy: -107.754993 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -353.708865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.708865 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.005 local terms energy: -116.198050 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.883 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -330.938810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.938810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938810 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -103.972 Base-Backbone interact. energy: 0.312 local terms energy: -112.406864 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -299.119506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.119506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.119506 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.095 local terms energy: -108.435910 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -249.231915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.231915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.231915 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -80.248 Base-Backbone interact. energy: -1.327 local terms energy: -77.069285 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -8.427 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -216.838022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838022 (E_RNA) where: Base-Base interactions energy: -120.585 where: short stacking energy: -56.832 Base-Backbone interact. energy: 3.637 local terms energy: -99.889789 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -220.775243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.775243 (E_RNA) where: Base-Base interactions energy: -133.631 where: short stacking energy: -66.808 Base-Backbone interact. energy: 0.112 local terms energy: -87.255845 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -117.744185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.744185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.744185 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.208 local terms energy: -75.440642 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -4.228 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -105.873913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873913 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.807 local terms energy: -57.248145 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: 4.636 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -374.470899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.470899 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.837 local terms energy: -115.058787 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.586 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -354.187482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.187482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.187482 (E_RNA) where: Base-Base interactions energy: -240.253 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.067 local terms energy: -113.867526 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.984 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -317.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656969 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -91.757 Base-Backbone interact. energy: -1.044 local terms energy: -109.424354 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -340.619350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.619350 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.496 local terms energy: -115.557630 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.570 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -301.851989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.851989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.851989 (E_RNA) where: Base-Base interactions energy: -189.123 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.100 local terms energy: -112.628663 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -253.551324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.551324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.551324 (E_RNA) where: Base-Base interactions energy: -155.136 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.732 local terms energy: -99.147289 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -205.869684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.869684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.869684 (E_RNA) where: Base-Base interactions energy: -121.715 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.059 local terms energy: -84.095499 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -136.536565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.536565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.536565 (E_RNA) where: Base-Base interactions energy: -57.227 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.741 local terms energy: -78.567808 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -168.453627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.453627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.453627 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -53.673 Base-Backbone interact. energy: 0.115 local terms energy: -69.975099 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -118.073993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.073993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.073993 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.774 local terms energy: -70.232323 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -351.569751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.569751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.569751 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.166 local terms energy: -111.812165 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -358.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076449 (E_RNA) where: Base-Base interactions energy: -249.758 where: short stacking energy: -92.813 Base-Backbone interact. energy: 0.908 local terms energy: -109.226023 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -25.098 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -336.487427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.487427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.487427 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -94.941 Base-Backbone interact. energy: 2.128 local terms energy: -112.246106 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -26.757 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -303.478511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478511 (E_RNA) where: Base-Base interactions energy: -199.307 where: short stacking energy: -94.757 Base-Backbone interact. energy: 1.545 local terms energy: -105.716334 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.584 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -285.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.435798 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.825 local terms energy: -99.304421 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -264.544236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544236 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -80.476 Base-Backbone interact. energy: -0.011 local terms energy: -94.561639 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -15.228 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -147.106375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.106375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.106375 (E_RNA) where: Base-Base interactions energy: -74.892 where: short stacking energy: -47.427 Base-Backbone interact. energy: 0.330 local terms energy: -72.544530 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -1.415 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -195.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.738640 (E_RNA) where: Base-Base interactions energy: -112.162 where: short stacking energy: -60.518 Base-Backbone interact. energy: 0.633 local terms energy: -84.209570 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -12.490 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -111.621094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.621094 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.183 local terms energy: -75.208396 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -161.386427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.386427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.386427 (E_RNA) where: Base-Base interactions energy: -94.479 where: short stacking energy: -50.401 Base-Backbone interact. energy: -1.700 local terms energy: -65.206660 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -365.491798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.491798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491798 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.714 local terms energy: -116.737439 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -353.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.911593 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.125 local terms energy: -121.956531 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -339.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.673369 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.592 local terms energy: -105.149113 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -289.331850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.331850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.331850 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -83.622 Base-Backbone interact. energy: 0.849 local terms energy: -95.959662 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -291.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.344540 (E_RNA) where: Base-Base interactions energy: -190.748 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.003 local terms energy: -100.592647 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.704 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -239.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969647 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.436 local terms energy: -89.908642 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -150.190529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.190529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.190529 (E_RNA) where: Base-Base interactions energy: -59.631 where: short stacking energy: -52.375 Base-Backbone interact. energy: 0.253 local terms energy: -90.812247 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -218.779296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.779296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779296 (E_RNA) where: Base-Base interactions energy: -127.540 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.171 local terms energy: -91.067966 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -146.112151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.112151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112151 (E_RNA) where: Base-Base interactions energy: -66.432 where: short stacking energy: -44.037 Base-Backbone interact. energy: 0.070 local terms energy: -79.749556 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -6.104 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -160.612980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.612980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.612980 (E_RNA) where: Base-Base interactions energy: -92.008 where: short stacking energy: -53.035 Base-Backbone interact. energy: 5.640 local terms energy: -74.245000 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -361.036203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.036203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.036203 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -103.382 Base-Backbone interact. energy: -1.007 local terms energy: -117.918719 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.538 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -350.588556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.588556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.588556 (E_RNA) where: Base-Base interactions energy: -232.425 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.592 local terms energy: -117.572172 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -356.615388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.615388 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -88.927 Base-Backbone interact. energy: -1.160 local terms energy: -106.648085 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -281.239516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.239516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.239516 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.870 local terms energy: -86.705894 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -232.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.322035 (E_RNA) where: Base-Base interactions energy: -142.431 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.155 local terms energy: -89.736794 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -280.879715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.879715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.879715 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -79.545 Base-Backbone interact. energy: -1.012 local terms energy: -106.291590 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -17.218 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -226.087271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.087271 (E_RNA) where: Base-Base interactions energy: -137.209 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.406 local terms energy: -88.472847 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -14.047 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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -132.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350902 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.224 local terms energy: -81.391142 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -149.170887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.170887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.170887 (E_RNA) where: Base-Base interactions energy: -80.507 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.070 local terms energy: -68.594081 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -8.242 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -127.435733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.435733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.435733 (E_RNA) where: Base-Base interactions energy: -55.056 where: short stacking energy: -44.866 Base-Backbone interact. energy: -1.026 local terms energy: -71.353364 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -1.801 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -357.590513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.590513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.590513 (E_RNA) where: Base-Base interactions energy: -246.102 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.379 local terms energy: -111.109057 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -358.222606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.222606 (E_RNA) where: Base-Base interactions energy: -246.949 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.430 local terms energy: -110.844146 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -345.891467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.891467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.891467 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -103.686 Base-Backbone interact. energy: 0.479 local terms energy: -114.250710 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -29.486 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -255.813637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.813637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.813637 (E_RNA) where: Base-Base interactions energy: -160.940 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.295 local terms energy: -94.578208 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -252.350031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.350031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.350031 (E_RNA) where: Base-Base interactions energy: -158.548 where: short stacking energy: -78.874 Base-Backbone interact. energy: 3.261 local terms energy: -97.063238 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -17.220 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -278.567377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.567377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.567377 (E_RNA) where: Base-Base interactions energy: -178.329 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.411 local terms energy: -99.826943 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.209 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -220.884241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884241 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -60.699 Base-Backbone interact. energy: -1.172 local terms energy: -77.346938 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -149.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.113066 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.199 local terms energy: -68.968613 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 0.080 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -136.737592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.737592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.737592 (E_RNA) where: Base-Base interactions energy: -63.567 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.061 local terms energy: -73.110105 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -1.500 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -137.125141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.125141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.125141 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.422 local terms energy: -62.258134 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.306 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -361.770225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.770225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.770225 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.033 local terms energy: -115.494896 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -355.816540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816540 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.590 local terms energy: -107.025170 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -353.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.378535 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.663 local terms energy: -115.071839 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -30.667 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -258.617832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.617832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.617832 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.398 local terms energy: -103.841216 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -293.371664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.371664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.371664 (E_RNA) where: Base-Base interactions energy: -201.707 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.212 local terms energy: -91.452681 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -249.205953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.205953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205953 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -73.981 Base-Backbone interact. energy: -1.582 local terms energy: -89.255609 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -209.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.272006 (E_RNA) where: Base-Base interactions energy: -132.883 where: short stacking energy: -54.328 Base-Backbone interact. energy: 2.205 local terms energy: -78.593915 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -3.112 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -168.394348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.394348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.394348 (E_RNA) where: Base-Base interactions energy: -83.836 where: short stacking energy: -52.693 Base-Backbone interact. energy: 0.775 local terms energy: -85.333521 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -10.611 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -143.591437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.591437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.591437 (E_RNA) where: Base-Base interactions energy: -68.927 where: short stacking energy: -44.536 Base-Backbone interact. energy: 3.321 local terms energy: -77.985908 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -123.814842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.814842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.814842 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.364 local terms energy: -83.105583 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -354.743389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.743389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.743389 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -107.184 Base-Backbone interact. energy: 0.144 local terms energy: -120.885085 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -359.375734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.375734 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -113.737 Base-Backbone interact. energy: 0.335 local terms energy: -116.093059 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -357.001902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.001902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.001902 (E_RNA) where: Base-Base interactions energy: -245.264 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.262 local terms energy: -111.475819 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -307.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.083566 (E_RNA) where: Base-Base interactions energy: -207.741 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.855 local terms energy: -98.487734 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.501 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -245.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053352 (E_RNA) where: Base-Base interactions energy: -145.388 where: short stacking energy: -75.884 Base-Backbone interact. energy: 1.181 local terms energy: -100.846723 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -258.568707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568707 (E_RNA) where: Base-Base interactions energy: -162.967 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.345 local terms energy: -95.256688 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.704 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -247.139545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139545 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -80.943 Base-Backbone interact. energy: -0.220 local terms energy: -95.334068 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -172.806151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.806151 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -49.875 Base-Backbone interact. energy: 0.334 local terms energy: -81.698649 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -173.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.990829 (E_RNA) where: Base-Base interactions energy: -104.916 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.326 local terms energy: -68.748297 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -0.821 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -116.397105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.397105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397105 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.138 local terms energy: -63.134366 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -2.234 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -351.841328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841328 (E_RNA) where: Base-Base interactions energy: -231.795 where: short stacking energy: -111.585 Base-Backbone interact. energy: -2.093 local terms energy: -117.953689 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.351 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -352.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588030 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -118.782 Base-Backbone interact. energy: 0.359 local terms energy: -111.605620 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -353.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.770539 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.856 local terms energy: -117.742705 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -29.059 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -309.022429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.022429 (E_RNA) where: Base-Base interactions energy: -197.407 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.222 local terms energy: -111.393262 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -249.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.184595 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.215 local terms energy: -101.525432 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -11.532 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -224.355371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.355371 (E_RNA) where: Base-Base interactions energy: -139.870 where: short stacking energy: -74.918 Base-Backbone interact. energy: 0.889 local terms energy: -85.374067 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -228.384055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384055 (E_RNA) where: Base-Base interactions energy: -137.510 where: short stacking energy: -63.140 Base-Backbone interact. energy: -1.067 local terms energy: -89.806921 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -176.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.716099 (E_RNA) where: Base-Base interactions energy: -106.164 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.317 local terms energy: -70.234481 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -126.681340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.681340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.681340 (E_RNA) where: Base-Base interactions energy: -52.800 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.122 local terms energy: -73.759300 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -111.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.771156 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.245 local terms energy: -61.747905 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -1.137 tors. eta vs tors. theta energy: -9.307 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -354.140172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140172 (E_RNA) where: Base-Base interactions energy: -230.257 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.022 local terms energy: -123.860549 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -365.205801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.205801 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.397 local terms energy: -103.798614 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -357.353315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.353315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.353315 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -110.357 Base-Backbone interact. energy: -1.246 local terms energy: -118.736858 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.037 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -328.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.166003 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.173 local terms energy: -106.753215 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -251.391792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.391792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.391792 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.797 local terms energy: -89.523519 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -207.619985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.619985 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -57.838 Base-Backbone interact. energy: 0.403 local terms energy: -77.723596 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -218.535773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.535773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.535773 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.553 local terms energy: -86.203133 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -167.198305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198305 (E_RNA) where: Base-Base interactions energy: -80.546 where: short stacking energy: -54.479 Base-Backbone interact. energy: -0.050 local terms energy: -86.601563 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -131.407574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.407574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.407574 (E_RNA) where: Base-Base interactions energy: -44.158 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.082 local terms energy: -87.168171 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -114.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.329358 (E_RNA) where: Base-Base interactions energy: -51.331 where: short stacking energy: -45.613 Base-Backbone interact. energy: 0.171 local terms energy: -63.169345 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -369.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.525951 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.993 local terms energy: -119.379507 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -29.757 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: 44 Temperature: 0.950000 Total energy: -350.565179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.565179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.565179 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.332 local terms energy: -121.238584 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.747 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -340.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.303106 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.584 local terms energy: -114.601831 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -27.402 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -297.088375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.088375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.088375 (E_RNA) where: Base-Base interactions energy: -184.209 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.979 local terms energy: -111.900425 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -31.315 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -263.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583937 (E_RNA) where: Base-Base interactions energy: -164.263 where: short stacking energy: -72.638 Base-Backbone interact. energy: -1.065 local terms energy: -98.255328 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -15.352 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: 44 Temperature: 1.150000 Total energy: -251.906154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.906154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.906154 (E_RNA) where: Base-Base interactions energy: -156.913 where: short stacking energy: -68.410 Base-Backbone interact. energy: -2.839 local terms energy: -92.154404 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -219.247318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.247318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.247318 (E_RNA) where: Base-Base interactions energy: -137.539 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.401 local terms energy: -81.307981 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -197.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.828983 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.216 local terms energy: -80.083231 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -16.573 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -118.261056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.261056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.261056 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -36.812 Base-Backbone interact. energy: 1.171 local terms energy: -67.010544 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -134.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530763 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -52.287 Base-Backbone interact. energy: -0.186 local terms energy: -74.395442 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -369.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295402 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.361 local terms energy: -111.628568 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -341.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684143 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -109.695 Base-Backbone interact. energy: 0.528 local terms energy: -112.810828 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -344.756844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.756844 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.238 local terms energy: -109.349031 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -26.477 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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -301.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043319 (E_RNA) where: Base-Base interactions energy: -186.832 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.871 local terms energy: -113.339914 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -249.350648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.350648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.350648 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -83.982 Base-Backbone interact. energy: -0.355 local terms energy: -90.011339 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -245.782578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.782578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.782578 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -77.804 Base-Backbone interact. energy: 0.931 local terms energy: -89.744468 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -19.764 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -219.195958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.195958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.195958 (E_RNA) where: Base-Base interactions energy: -135.672 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.337 local terms energy: -83.186280 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -217.144974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.144974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144974 (E_RNA) where: Base-Base interactions energy: -123.982 where: short stacking energy: -75.730 Base-Backbone interact. energy: 0.030 local terms energy: -93.193526 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -148.743931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.743931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.743931 (E_RNA) where: Base-Base interactions energy: -65.430 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.146 local terms energy: -83.167839 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -6.950 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.018261 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -28.954 Base-Backbone interact. energy: -1.454 local terms energy: -69.620259 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 0.084 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -341.439877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.439877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.439877 (E_RNA) where: Base-Base interactions energy: -228.387 where: short stacking energy: -93.403 Base-Backbone interact. energy: -1.453 local terms energy: -111.600346 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -346.896130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.896130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.896130 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.110 local terms energy: -116.698989 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -32.592 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -349.842154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.842154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.842154 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.260 local terms energy: -114.559195 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -316.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100898 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -104.554 Base-Backbone interact. energy: 1.587 local terms energy: -116.168979 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -30.983 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -241.952244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.952244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.952244 (E_RNA) where: Base-Base interactions energy: -148.015 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.347 local terms energy: -93.590496 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -234.968291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968291 (E_RNA) where: Base-Base interactions energy: -150.715 where: short stacking energy: -67.520 Base-Backbone interact. energy: -0.332 local terms energy: -83.921022 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -194.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.415153 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -68.874 Base-Backbone interact. energy: -1.328 local terms energy: -76.436849 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -202.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.696319 (E_RNA) where: Base-Base interactions energy: -125.803 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.122 local terms energy: -76.771568 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -10.172 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -143.222710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.222710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.222710 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.372 local terms energy: -69.299750 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -2.524 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -108.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.091606 (E_RNA) where: Base-Base interactions energy: -39.474 where: short stacking energy: -39.474 Base-Backbone interact. energy: 1.207 local terms energy: -69.824012 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -358.517461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517461 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -96.704 Base-Backbone interact. energy: -0.557 local terms energy: -111.717146 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -22.434 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -347.096429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096429 (E_RNA) where: Base-Base interactions energy: -229.764 where: short stacking energy: -104.627 Base-Backbone interact. energy: -1.202 local terms energy: -116.130792 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.280 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -349.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401818 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.014 local terms energy: -112.855155 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -307.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631889 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.080 local terms energy: -107.838770 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -28.496 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -239.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.402210 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.799 local terms energy: -98.671268 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -19.265 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -235.571393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.571393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.571393 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.560 local terms energy: -98.104202 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -170.830999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.830999 (E_RNA) where: Base-Base interactions energy: -87.932 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.500 local terms energy: -82.398735 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -183.743353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.743353 (E_RNA) where: Base-Base interactions energy: -109.513 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.204 local terms energy: -74.026215 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -122.286400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.286400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.286400 (E_RNA) where: Base-Base interactions energy: -50.289 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.137 local terms energy: -71.860554 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -115.004522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.004522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.004522 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.350 local terms energy: -67.789756 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -3.870 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -367.488506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.488506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488506 (E_RNA) where: Base-Base interactions energy: -245.698 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.100 local terms energy: -121.690921 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -364.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644627 (E_RNA) where: Base-Base interactions energy: -250.818 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.586 local terms energy: -113.240335 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -31.506 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -343.159965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.159965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.159965 (E_RNA) where: Base-Base interactions energy: -239.952 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.016 local terms energy: -103.192383 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -313.073357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073357 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.013 local terms energy: -108.865194 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -243.596928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.596928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.596928 (E_RNA) where: Base-Base interactions energy: -147.434 where: short stacking energy: -71.742 Base-Backbone interact. energy: -0.099 local terms energy: -96.063329 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -262.344180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.344180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344180 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.937 local terms energy: -99.642687 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -184.090267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.090267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.090267 (E_RNA) where: Base-Base interactions energy: -109.478 where: short stacking energy: -80.118 Base-Backbone interact. energy: 0.194 local terms energy: -74.806270 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -184.012399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.012399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.012399 (E_RNA) where: Base-Base interactions energy: -96.843 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.320 local terms energy: -86.848978 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -13.573 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -141.506558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.506558 (E_RNA) where: Base-Base interactions energy: -63.449 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.253 local terms energy: -77.804120 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -121.369738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369738 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.423 local terms energy: -76.702929 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -4.997 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -361.647498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.647498 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.349 local terms energy: -127.710536 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -365.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330859 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -109.781 Base-Backbone interact. energy: -0.315 local terms energy: -112.824064 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.708 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: 49 Temperature: 1.000000 Total energy: -345.816424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816424 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.021 local terms energy: -111.383664 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -312.001081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.001081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001081 (E_RNA) where: Base-Base interactions energy: -198.583 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.173 local terms energy: -113.245090 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -272.064140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.064140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.064140 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.298 local terms energy: -85.296362 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -18.756 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -253.449843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.449843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.449843 (E_RNA) where: Base-Base interactions energy: -150.723 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.271 local terms energy: -102.455927 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -184.754019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.754019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.754019 (E_RNA) where: Base-Base interactions energy: -101.777 where: short stacking energy: -54.005 Base-Backbone interact. energy: -0.536 local terms energy: -82.441296 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -178.792854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.792854 (E_RNA) where: Base-Base interactions energy: -109.209 where: short stacking energy: -65.447 Base-Backbone interact. energy: 2.171 local terms energy: -71.754618 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -123.145792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.145792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.145792 (E_RNA) where: Base-Base interactions energy: -49.449 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.334 local terms energy: -73.363161 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -0.746 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -130.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.423571 (E_RNA) where: Base-Base interactions energy: -60.672 where: short stacking energy: -51.623 Base-Backbone interact. energy: 0.275 local terms energy: -70.026490 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -7.644 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -373.109602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.109602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109602 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -108.723 Base-Backbone interact. energy: -1.396 local terms energy: -114.878933 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -29.701 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -356.534991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534991 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.798 local terms energy: -111.754464 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -348.043050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.043050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.043050 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.055 local terms energy: -111.298331 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -295.743975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.743975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743975 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -103.233 Base-Backbone interact. energy: -1.051 local terms energy: -105.030293 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -13.575 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -263.368661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.368661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.368661 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -80.359 Base-Backbone interact. energy: 0.231 local terms energy: -96.318973 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -17.974 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -253.475833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.475833 (E_RNA) where: Base-Base interactions energy: -153.062 where: short stacking energy: -75.980 Base-Backbone interact. energy: -1.752 local terms energy: -98.662223 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -15.365 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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -181.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519211 (E_RNA) where: Base-Base interactions energy: -109.127 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.019 local terms energy: -72.372866 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -179.842924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.842924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.842924 (E_RNA) where: Base-Base interactions energy: -97.297 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.072 local terms energy: -82.473956 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -6.611 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -122.471524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471524 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.982 local terms energy: -75.058003 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -110.512066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.512066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.512066 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.449 local terms energy: -63.534953 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 1.008 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -369.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.430927 (E_RNA) where: Base-Base interactions energy: -256.967 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.508 local terms energy: -111.956695 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -28.954 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -350.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569944 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -113.800 Base-Backbone interact. energy: -0.059 local terms energy: -122.300306 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.588 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -360.510604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.510604 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.857 local terms energy: -123.901635 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -297.425010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.425010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.425010 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -92.519 Base-Backbone interact. energy: 0.550 local terms energy: -103.131883 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -274.723435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.723435 (E_RNA) where: Base-Base interactions energy: -161.468 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.695 local terms energy: -112.560407 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -24.498 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -203.422754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.422754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.422754 (E_RNA) where: Base-Base interactions energy: -112.968 where: short stacking energy: -71.036 Base-Backbone interact. energy: -1.039 local terms energy: -89.415407 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -205.350354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.350354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.350354 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -57.412 Base-Backbone interact. energy: -1.026 local terms energy: -77.979068 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -120.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.015927 (E_RNA) where: Base-Base interactions energy: -56.762 where: short stacking energy: -40.991 Base-Backbone interact. energy: 1.228 local terms energy: -64.482027 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -159.733154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.733154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.733154 (E_RNA) where: Base-Base interactions energy: -86.375 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.204 local terms energy: -73.154495 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -111.421166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.421166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.421166 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.281 local terms energy: -77.887689 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: 0.628 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -351.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.380230 (E_RNA) where: Base-Base interactions energy: -232.182 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.294 local terms energy: -118.904001 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -363.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039600 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.506 local terms energy: -116.403020 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.735 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -363.032127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.032127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.032127 (E_RNA) where: Base-Base interactions energy: -245.832 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.107 local terms energy: -117.093831 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -297.167394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.167394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.167394 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -101.447 Base-Backbone interact. energy: -0.022 local terms energy: -103.984139 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -29.830 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -272.969912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.969912 (E_RNA) where: Base-Base interactions energy: -176.370 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.901 local terms energy: -95.699483 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -171.868753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.868753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.868753 (E_RNA) where: Base-Base interactions energy: -91.616 where: short stacking energy: -43.772 Base-Backbone interact. energy: -0.537 local terms energy: -79.716127 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -218.973909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.973909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.973909 (E_RNA) where: Base-Base interactions energy: -123.921 where: short stacking energy: -70.041 Base-Backbone interact. energy: -1.879 local terms energy: -93.173538 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -21.092 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -114.740021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.740021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.740021 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.426 local terms energy: -69.830061 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -178.179023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.179023 (E_RNA) where: Base-Base interactions energy: -95.878 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.282 local terms energy: -82.018989 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -121.938764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.938764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.938764 (E_RNA) where: Base-Base interactions energy: -45.905 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.477 local terms energy: -75.556361 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -358.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538817 (E_RNA) where: Base-Base interactions energy: -243.190 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.049 local terms energy: -115.300643 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -361.822987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.822987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822987 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.451 local terms energy: -102.389307 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -25.319 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -349.891899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.891899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.891899 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -94.611 Base-Backbone interact. energy: -0.986 local terms energy: -112.698618 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -298.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.526405 (E_RNA) where: Base-Base interactions energy: -189.646 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.280 local terms energy: -108.601077 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -279.283887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.283887 (E_RNA) where: Base-Base interactions energy: -181.121 where: short stacking energy: -100.507 Base-Backbone interact. energy: -1.301 local terms energy: -96.861059 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -229.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.600235 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -60.684 Base-Backbone interact. energy: -0.424 local terms energy: -83.091793 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -168.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.468336 (E_RNA) where: Base-Base interactions energy: -93.221 where: short stacking energy: -55.547 Base-Backbone interact. energy: -0.279 local terms energy: -74.968614 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -6.398 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -181.560506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.560506 (E_RNA) where: Base-Base interactions energy: -79.391 where: short stacking energy: -51.134 Base-Backbone interact. energy: -0.249 local terms energy: -101.920535 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -138.338903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.338903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.338903 (E_RNA) where: Base-Base interactions energy: -65.842 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.735 local terms energy: -71.762523 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -121.010714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010714 (E_RNA) where: Base-Base interactions energy: -62.494 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.225 local terms energy: -58.291881 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.299 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -380.994088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.994088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994088 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -107.150 Base-Backbone interact. energy: -1.076 local terms energy: -117.840812 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -350.360487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.360487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.360487 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.201 local terms energy: -120.288983 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -356.221691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.221691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.221691 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -110.071 Base-Backbone interact. energy: -1.130 local terms energy: -112.763890 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -304.602680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.602680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.602680 (E_RNA) where: Base-Base interactions energy: -196.115 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.412 local terms energy: -108.075445 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -277.499631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.499631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.499631 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.121 local terms energy: -107.612398 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -221.795089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.795089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.795089 (E_RNA) where: Base-Base interactions energy: -139.173 where: short stacking energy: -64.683 Base-Backbone interact. energy: 0.235 local terms energy: -82.857095 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -15.382 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -186.453327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.453327 (E_RNA) where: Base-Base interactions energy: -99.959 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.034 local terms energy: -86.460359 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -159.122111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.122111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.122111 (E_RNA) where: Base-Base interactions energy: -88.242 where: short stacking energy: -53.424 Base-Backbone interact. energy: -1.024 local terms energy: -69.856702 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -119.947387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.947387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.947387 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.117 local terms energy: -70.045451 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -0.235 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -132.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.186908 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.993 local terms energy: -62.306365 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -371.421559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.421559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421559 (E_RNA) where: Base-Base interactions energy: -248.487 where: short stacking energy: -113.722 Base-Backbone interact. energy: -1.073 local terms energy: -121.861196 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -352.052673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052673 (E_RNA) where: Base-Base interactions energy: -244.849 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.249 local terms energy: -106.955275 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -347.640810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.640810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640810 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.587 local terms energy: -113.297318 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -304.127264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.127264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.127264 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.021 local terms energy: -110.879913 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -28.001 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -278.626718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.626718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626718 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -97.338 Base-Backbone interact. energy: -1.245 local terms energy: -95.077587 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -10.227 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -211.372161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372161 (E_RNA) where: Base-Base interactions energy: -127.157 where: short stacking energy: -61.843 Base-Backbone interact. energy: 0.358 local terms energy: -84.573243 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -193.803970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.803970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.803970 (E_RNA) where: Base-Base interactions energy: -106.160 where: short stacking energy: -69.296 Base-Backbone interact. energy: -0.225 local terms energy: -87.418800 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -132.998104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.998104 (E_RNA) where: Base-Base interactions energy: -59.461 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.517 local terms energy: -73.020151 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -7.175 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -117.874907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.874907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.874907 (E_RNA) where: Base-Base interactions energy: -43.685 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.335 local terms energy: -73.854524 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -111.807937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.807937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.807937 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -30.790 Base-Backbone interact. energy: 0.938 local terms energy: -72.779079 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: 0.937 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -371.939285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939285 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -110.313 Base-Backbone interact. energy: -0.713 local terms energy: -118.525282 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -31.224 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -358.837151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.837151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.837151 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -105.858 Base-Backbone interact. energy: -1.030 local terms energy: -117.589906 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -310.753313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753313 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.189 local terms energy: -116.602707 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -30.972 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -337.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826541 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.830 local terms energy: -109.364849 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -267.453464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.453464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.453464 (E_RNA) where: Base-Base interactions energy: -158.276 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.716 local terms energy: -108.461736 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -22.137 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -218.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.397122 (E_RNA) where: Base-Base interactions energy: -127.468 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.192 local terms energy: -90.737251 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -190.156618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.156618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.156618 (E_RNA) where: Base-Base interactions energy: -104.893 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.400 local terms energy: -84.863067 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -146.761265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.761265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.761265 (E_RNA) where: Base-Base interactions energy: -75.428 where: short stacking energy: -46.085 Base-Backbone interact. energy: -1.289 local terms energy: -70.043334 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -104.047078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.047078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.047078 (E_RNA) where: Base-Base interactions energy: -27.798 where: short stacking energy: -25.086 Base-Backbone interact. energy: 0.769 local terms energy: -77.017854 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -125.533851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.533851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.533851 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -43.941 Base-Backbone interact. energy: -0.115 local terms energy: -76.390375 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -369.530598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.530598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.530598 (E_RNA) where: Base-Base interactions energy: -255.207 where: short stacking energy: -104.838 Base-Backbone interact. energy: 0.266 local terms energy: -114.589504 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -348.926574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.926574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926574 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.538 local terms energy: -113.644771 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -27.267 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -319.600902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.600902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.600902 (E_RNA) where: Base-Base interactions energy: -201.889 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.181 local terms energy: -117.530746 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -33.673 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -334.673151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.673151 (E_RNA) where: Base-Base interactions energy: -226.341 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.440 local terms energy: -107.891732 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -268.843013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843013 (E_RNA) where: Base-Base interactions energy: -162.048 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.207 local terms energy: -106.588399 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -195.264604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.264604 (E_RNA) where: Base-Base interactions energy: -106.833 where: short stacking energy: -57.205 Base-Backbone interact. energy: 0.043 local terms energy: -88.474774 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -5.928 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -211.458042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.458042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.458042 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.240 local terms energy: -73.482051 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -124.212360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.212360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212360 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -25.407 Base-Backbone interact. energy: 0.039 local terms energy: -74.844799 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -128.340820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.340820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.340820 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.590 local terms energy: -62.689277 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -7.240 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: 57 Temperature: 1.350000 Total energy: -113.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.687978 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.209 local terms energy: -65.119639 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -1.003 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -355.774203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.774203 (E_RNA) where: Base-Base interactions energy: -240.810 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.145 local terms energy: -114.819380 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -357.395947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395947 (E_RNA) where: Base-Base interactions energy: -248.731 where: short stacking energy: -96.225 Base-Backbone interact. energy: -0.168 local terms energy: -108.496220 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -334.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.021584 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.591 local terms energy: -114.673766 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -30.495 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: 58 Temperature: 1.050000 Total energy: -305.119883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.119883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.119883 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.282 local terms energy: -109.072671 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -270.830482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.830482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.830482 (E_RNA) where: Base-Base interactions energy: -169.878 where: short stacking energy: -88.939 Base-Backbone interact. energy: -0.185 local terms energy: -100.766599 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -22.230 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -203.905721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905721 (E_RNA) where: Base-Base interactions energy: -119.182 where: short stacking energy: -75.214 Base-Backbone interact. energy: 0.057 local terms energy: -84.780940 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -232.617473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.617473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617473 (E_RNA) where: Base-Base interactions energy: -158.017 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.272 local terms energy: -74.328374 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.476 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -139.630873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.630873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.630873 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -55.259 Base-Backbone interact. energy: 1.277 local terms energy: -71.952659 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -118.951916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.951916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.951916 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.705 local terms energy: -71.726439 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -139.545985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.545985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.545985 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -51.640 Base-Backbone interact. energy: -0.494 local terms energy: -72.533708 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 0.034 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -371.426522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.426522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.426522 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -119.313 Base-Backbone interact. energy: -1.929 local terms energy: -119.798897 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -31.554 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -349.675666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.675666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.675666 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.976 local terms energy: -97.212560 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -24.370 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -353.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674634 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.852 local terms energy: -113.091050 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -292.815180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.815180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.815180 (E_RNA) where: Base-Base interactions energy: -189.961 where: short stacking energy: -96.612 Base-Backbone interact. energy: 0.594 local terms energy: -103.448528 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -27.990 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -268.180161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180161 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -98.082 Base-Backbone interact. energy: 0.115 local terms energy: -79.958067 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -194.647139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647139 (E_RNA) where: Base-Base interactions energy: -109.765 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.152 local terms energy: -84.729548 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -11.258 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -198.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.072594 (E_RNA) where: Base-Base interactions energy: -117.149 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.463 local terms energy: -80.461488 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -12.252 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -152.557284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.557284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.557284 (E_RNA) where: Base-Base interactions energy: -72.422 where: short stacking energy: -58.952 Base-Backbone interact. energy: 2.091 local terms energy: -82.226622 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.311 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -185.360364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.360364 (E_RNA) where: Base-Base interactions energy: -116.257 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.611 local terms energy: -68.492003 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -109.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747896 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -38.838 Base-Backbone interact. energy: -0.356 local terms energy: -70.554283 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -375.178833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.178833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.178833 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.317 local terms energy: -121.660708 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.655 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -348.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.028940 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.919 local terms energy: -112.531379 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -28.016 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -351.224506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.224506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.224506 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.104 local terms energy: -110.435143 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -302.769559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.769559 (E_RNA) where: Base-Base interactions energy: -187.876 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.046 local terms energy: -114.847294 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -289.447048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.447048 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.021 local terms energy: -91.574363 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -20.380 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -207.845382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.845382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.845382 (E_RNA) where: Base-Base interactions energy: -117.096 where: short stacking energy: -80.188 Base-Backbone interact. energy: 0.424 local terms energy: -91.173044 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -209.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.755423 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -63.241 Base-Backbone interact. energy: -1.545 local terms energy: -88.870100 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -122.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.290637 (E_RNA) where: Base-Base interactions energy: -57.164 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.194 local terms energy: -64.932079 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -1.759 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -210.913067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.913067 (E_RNA) where: Base-Base interactions energy: -136.404 where: short stacking energy: -69.625 Base-Backbone interact. energy: 0.152 local terms energy: -74.660633 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -9.497 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -122.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.289478 (E_RNA) where: Base-Base interactions energy: -50.591 where: short stacking energy: -47.850 Base-Backbone interact. energy: 1.060 local terms energy: -72.758573 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -366.180528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.180528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180528 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -94.488 Base-Backbone interact. energy: -3.509 local terms energy: -118.784903 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -350.564914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564914 (E_RNA) where: Base-Base interactions energy: -238.961 where: short stacking energy: -105.585 Base-Backbone interact. energy: 0.349 local terms energy: -111.952526 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -353.193325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.193325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.193325 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -106.873 Base-Backbone interact. energy: 0.623 local terms energy: -119.516477 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -33.167 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -301.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.633790 (E_RNA) where: Base-Base interactions energy: -189.107 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.099 local terms energy: -112.428268 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.488 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -285.037765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.037765 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.109 local terms energy: -93.824053 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -226.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.252260 (E_RNA) where: Base-Base interactions energy: -123.655 where: short stacking energy: -73.592 Base-Backbone interact. energy: -0.001 local terms energy: -102.595573 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -193.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.325854 (E_RNA) where: Base-Base interactions energy: -102.208 where: short stacking energy: -60.837 Base-Backbone interact. energy: 0.306 local terms energy: -91.423585 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -169.278323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.278323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.278323 (E_RNA) where: Base-Base interactions energy: -80.474 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.314 local terms energy: -88.490973 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -132.795725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.795725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.795725 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -40.208 Base-Backbone interact. energy: 0.762 local terms energy: -67.153255 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -3.492 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -104.951299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.951299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.951299 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.125 local terms energy: -64.213368 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -4.901 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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -374.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737749 (E_RNA) where: Base-Base interactions energy: -259.124 where: short stacking energy: -108.776 Base-Backbone interact. energy: -1.081 local terms energy: -114.532976 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.685 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -355.509147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509147 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.192 local terms energy: -119.876208 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -345.836510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.836510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.836510 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -108.255 Base-Backbone interact. energy: -1.183 local terms energy: -118.778125 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -292.562430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.562430 (E_RNA) where: Base-Base interactions energy: -182.979 where: short stacking energy: -87.185 Base-Backbone interact. energy: 0.939 local terms energy: -110.523018 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -283.860180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860180 (E_RNA) where: Base-Base interactions energy: -175.460 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.375 local terms energy: -108.024913 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -211.023981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.023981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.023981 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.028 local terms energy: -86.120383 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -218.085545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085545 (E_RNA) where: Base-Base interactions energy: -121.814 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.396 local terms energy: -95.875039 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -19.196 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -127.589629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.589629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.589629 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -36.159 Base-Backbone interact. energy: 0.337 local terms energy: -77.886130 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -131.932493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.932493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932493 (E_RNA) where: Base-Base interactions energy: -64.515 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.047 local terms energy: -67.370638 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -114.862163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.862163 (E_RNA) where: Base-Base interactions energy: -39.551 where: short stacking energy: -35.713 Base-Backbone interact. energy: 0.531 local terms energy: -75.841787 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -11.986 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -375.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754630 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -105.233 Base-Backbone interact. energy: 0.528 local terms energy: -120.995653 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -32.501 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -354.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.132321 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.213 local terms energy: -116.053698 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -348.255695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.255695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.255695 (E_RNA) where: Base-Base interactions energy: -227.974 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.125 local terms energy: -120.157243 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -32.533 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -297.009815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.009815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.009815 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.026 local terms energy: -103.408034 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -269.396726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.396726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396726 (E_RNA) where: Base-Base interactions energy: -172.873 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.157 local terms energy: -96.367509 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -243.077584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.077584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.077584 (E_RNA) where: Base-Base interactions energy: -151.461 where: short stacking energy: -73.336 Base-Backbone interact. energy: 1.182 local terms energy: -92.799117 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.836 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -222.399185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.399185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.399185 (E_RNA) where: Base-Base interactions energy: -140.978 where: short stacking energy: -67.122 Base-Backbone interact. energy: 0.129 local terms energy: -81.549678 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -122.262008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.262008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.262008 (E_RNA) where: Base-Base interactions energy: -45.176 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.147 local terms energy: -76.939703 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -152.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506942 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -45.018 Base-Backbone interact. energy: 0.627 local terms energy: -85.071165 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -123.358156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.358156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358156 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -36.737 Base-Backbone interact. energy: 2.113 local terms energy: -66.123176 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -369.378527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.378527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.378527 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.038 local terms energy: -121.880768 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -358.265464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.265464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.265464 (E_RNA) where: Base-Base interactions energy: -245.327 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.479 local terms energy: -112.459185 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -291.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.823269 (E_RNA) where: Base-Base interactions energy: -188.626 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.108 local terms energy: -103.089182 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -338.372192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.372192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.372192 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -103.730 Base-Backbone interact. energy: 0.188 local terms energy: -115.925622 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -33.121 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -262.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444355 (E_RNA) where: Base-Base interactions energy: -169.958 where: short stacking energy: -76.059 Base-Backbone interact. energy: -1.392 local terms energy: -91.094140 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -230.766385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.766385 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -77.975 Base-Backbone interact. energy: -1.016 local terms energy: -90.730165 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -18.609 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -196.124458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124458 (E_RNA) where: Base-Base interactions energy: -123.245 where: short stacking energy: -66.277 Base-Backbone interact. energy: 0.229 local terms energy: -73.108464 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -170.234225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.234225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.234225 (E_RNA) where: Base-Base interactions energy: -98.793 where: short stacking energy: -59.322 Base-Backbone interact. energy: 1.549 local terms energy: -72.990183 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -6.451 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -168.177924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.177924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.177924 (E_RNA) where: Base-Base interactions energy: -88.619 where: short stacking energy: -55.906 Base-Backbone interact. energy: 1.369 local terms energy: -80.927126 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -8.776 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -117.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.930120 (E_RNA) where: Base-Base interactions energy: -42.523 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.130 local terms energy: -75.277082 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -362.667741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.667741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.667741 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.302 local terms energy: -125.348147 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.323 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -353.550671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.550671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.550671 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.428 local terms energy: -107.605988 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -313.692852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.692852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.692852 (E_RNA) where: Base-Base interactions energy: -206.789 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.040 local terms energy: -106.863884 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -334.150344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.150344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150344 (E_RNA) where: Base-Base interactions energy: -221.777 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.657 local terms energy: -111.717033 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.434 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -274.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.035585 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -92.145 Base-Backbone interact. energy: 0.659 local terms energy: -108.618811 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -222.012218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.012218 (E_RNA) where: Base-Base interactions energy: -131.183 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.574 local terms energy: -90.254557 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -8.148 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -219.221838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.221838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.221838 (E_RNA) where: Base-Base interactions energy: -137.333 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.240 local terms energy: -81.648345 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -179.626689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.626689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.626689 (E_RNA) where: Base-Base interactions energy: -107.127 where: short stacking energy: -45.243 Base-Backbone interact. energy: 1.398 local terms energy: -73.897419 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -165.771835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.771835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.771835 (E_RNA) where: Base-Base interactions energy: -85.371 where: short stacking energy: -61.651 Base-Backbone interact. energy: 0.459 local terms energy: -80.859664 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -118.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.127317 (E_RNA) where: Base-Base interactions energy: -45.376 where: short stacking energy: -23.644 Base-Backbone interact. energy: 0.192 local terms energy: -72.942827 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 0.382 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -370.630660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.630660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630660 (E_RNA) where: Base-Base interactions energy: -252.500 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.686 local terms energy: -117.443940 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -356.120114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.120114 (E_RNA) where: Base-Base interactions energy: -236.074 where: short stacking energy: -108.377 Base-Backbone interact. energy: -1.433 local terms energy: -118.613630 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -341.791002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791002 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.718 local terms energy: -116.909993 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -26.279 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -287.298840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298840 (E_RNA) where: Base-Base interactions energy: -173.496 where: short stacking energy: -89.993 Base-Backbone interact. energy: -1.606 local terms energy: -112.196626 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -22.001 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -282.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.240283 (E_RNA) where: Base-Base interactions energy: -174.943 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.684 local terms energy: -106.613405 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -21.145 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -236.971895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.971895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.971895 (E_RNA) where: Base-Base interactions energy: -140.064 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.594 local terms energy: -96.313973 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -224.195541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.195541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.195541 (E_RNA) where: Base-Base interactions energy: -137.487 where: short stacking energy: -69.061 Base-Backbone interact. energy: 0.505 local terms energy: -87.213754 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -206.712244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.712244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.712244 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -59.623 Base-Backbone interact. energy: -0.501 local terms energy: -79.560318 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -134.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.432520 (E_RNA) where: Base-Base interactions energy: -65.146 where: short stacking energy: -47.210 Base-Backbone interact. energy: -0.312 local terms energy: -68.975208 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -109.754265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754265 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -39.270 Base-Backbone interact. energy: -0.535 local terms energy: -65.454898 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -367.332201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.332201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.332201 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -106.262 Base-Backbone interact. energy: -0.717 local terms energy: -112.354960 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -358.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.454512 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.062 local terms energy: -116.565159 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -340.848780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.848780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.848780 (E_RNA) where: Base-Base interactions energy: -231.228 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.281 local terms energy: -109.340015 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -294.164352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164352 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -99.297 Base-Backbone interact. energy: 1.451 local terms energy: -111.079027 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -272.770316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770316 (E_RNA) where: Base-Base interactions energy: -170.682 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.484 local terms energy: -101.604531 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -210.759727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.759727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759727 (E_RNA) where: Base-Base interactions energy: -131.672 where: short stacking energy: -56.999 Base-Backbone interact. energy: 0.128 local terms energy: -79.215761 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -222.313164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.313164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.313164 (E_RNA) where: Base-Base interactions energy: -135.054 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.758 local terms energy: -86.500793 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -196.046491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.046491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.046491 (E_RNA) where: Base-Base interactions energy: -115.804 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.345 local terms energy: -79.898285 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -11.076 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -121.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.097604 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.290 local terms energy: -68.970201 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -5.858 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -110.620320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620320 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -32.064 Base-Backbone interact. energy: -0.297 local terms energy: -66.895848 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -374.204714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.204714 (E_RNA) where: Base-Base interactions energy: -251.692 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.614 local terms energy: -121.898206 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -31.307 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: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -352.964715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.964715 (E_RNA) where: Base-Base interactions energy: -229.749 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.989 local terms energy: -122.226852 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -344.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.086221 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.050 local terms energy: -117.041608 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -27.971 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -314.912407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.912407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.912407 (E_RNA) where: Base-Base interactions energy: -212.075 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.025 local terms energy: -102.812540 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -284.662917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.662917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.662917 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.619 local terms energy: -96.589203 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -226.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.714492 (E_RNA) where: Base-Base interactions energy: -129.702 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.048 local terms energy: -96.964294 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -219.030896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.030896 (E_RNA) where: Base-Base interactions energy: -134.735 where: short stacking energy: -73.788 Base-Backbone interact. energy: -1.814 local terms energy: -82.481519 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -222.112335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112335 (E_RNA) where: Base-Base interactions energy: -134.945 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.590 local terms energy: -86.577448 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -9.189 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -122.496534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.496534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496534 (E_RNA) where: Base-Base interactions energy: -53.993 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.238 local terms energy: -68.265371 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 0.857 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -115.394341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.394341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.394341 (E_RNA) where: Base-Base interactions energy: -29.723 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.391 local terms energy: -85.279849 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -376.950281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.950281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.950281 (E_RNA) where: Base-Base interactions energy: -254.578 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.221 local terms energy: -122.151927 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -354.736680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.736680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.736680 (E_RNA) where: Base-Base interactions energy: -236.921 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.102 local terms energy: -117.714354 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.192 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -350.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.445902 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.712 local terms energy: -109.405520 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -30.429 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -287.795708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.795708 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -96.546 Base-Backbone interact. energy: -0.064 local terms energy: -102.593509 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -28.045 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -292.734892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.734892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.734892 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.104 local terms energy: -101.979638 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -185.814916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.814916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.814916 (E_RNA) where: Base-Base interactions energy: -98.684 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.688 local terms energy: -86.443486 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -246.685897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.685897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.685897 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -66.940 Base-Backbone interact. energy: 0.680 local terms energy: -99.178136 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -18.755 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -203.194229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.194229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.194229 (E_RNA) where: Base-Base interactions energy: -130.515 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.263 local terms energy: -72.415841 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -120.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.766393 (E_RNA) where: Base-Base interactions energy: -49.440 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.425 local terms energy: -70.901248 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -121.397333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.397333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.397333 (E_RNA) where: Base-Base interactions energy: -50.479 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.512 local terms energy: -70.406352 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -372.874958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874958 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.134 local terms energy: -119.595515 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -352.341033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.341033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.341033 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -110.099 Base-Backbone interact. energy: 0.131 local terms energy: -114.929377 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -350.942050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.942050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.942050 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.807 local terms energy: -116.989660 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -277.007389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.007389 (E_RNA) where: Base-Base interactions energy: -170.868 where: short stacking energy: -80.644 Base-Backbone interact. energy: -1.141 local terms energy: -104.998341 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -302.773099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773099 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.853 local terms energy: -104.677816 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -200.522864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.522864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.522864 (E_RNA) where: Base-Base interactions energy: -111.645 where: short stacking energy: -67.482 Base-Backbone interact. energy: -1.174 local terms energy: -87.704055 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -219.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.425083 (E_RNA) where: Base-Base interactions energy: -129.493 where: short stacking energy: -53.083 Base-Backbone interact. energy: -0.314 local terms energy: -89.618329 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -241.014256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.014256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.014256 (E_RNA) where: Base-Base interactions energy: -161.903 where: short stacking energy: -64.528 Base-Backbone interact. energy: 0.073 local terms energy: -79.183425 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -116.064655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.064655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.064655 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.457 local terms energy: -72.952549 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 1.023 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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -108.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.643328 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -38.590 Base-Backbone interact. energy: -0.630 local terms energy: -63.332769 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: 2.065 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -369.265951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.265951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.265951 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.215 local terms energy: -114.115970 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -347.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.451251 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.005 local terms energy: -116.955314 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -349.489322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.489322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.489322 (E_RNA) where: Base-Base interactions energy: -238.894 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.541 local terms energy: -110.054598 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -28.630 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -272.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.586939 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -85.441 Base-Backbone interact. energy: -1.243 local terms energy: -93.182613 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -24.145 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -294.826909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.826909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826909 (E_RNA) where: Base-Base interactions energy: -186.910 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.116 local terms energy: -107.801275 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -241.980945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.980945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.980945 (E_RNA) where: Base-Base interactions energy: -155.348 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.280 local terms energy: -86.352992 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -171.041735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.041735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.041735 (E_RNA) where: Base-Base interactions energy: -84.720 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.517 local terms energy: -85.804808 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -283.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.542446 (E_RNA) where: Base-Base interactions energy: -188.227 where: short stacking energy: -76.662 Base-Backbone interact. energy: 0.824 local terms energy: -96.138772 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -131.235202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.235202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.235202 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -46.037 Base-Backbone interact. energy: 0.147 local terms energy: -70.142689 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -5.455 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -113.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788541 (E_RNA) where: Base-Base interactions energy: -44.104 where: short stacking energy: -44.104 Base-Backbone interact. energy: 0.517 local terms energy: -70.202043 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -371.098906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.098906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.098906 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.505 local terms energy: -114.097633 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -28.793 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -350.767202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.767202 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.088 local terms energy: -113.087097 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -346.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767530 (E_RNA) where: Base-Base interactions energy: -237.744 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.260 local terms energy: -108.763457 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -292.483722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.483722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483722 (E_RNA) where: Base-Base interactions energy: -181.166 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.571 local terms energy: -110.746644 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -252.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.633612 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -74.818 Base-Backbone interact. energy: 0.491 local terms energy: -94.859602 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -18.830 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -298.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504757 (E_RNA) where: Base-Base interactions energy: -190.566 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.372 local terms energy: -107.566088 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -312.008989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.008989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.008989 (E_RNA) where: Base-Base interactions energy: -209.781 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.979 local terms energy: -101.248456 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -188.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.742374 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -62.487 Base-Backbone interact. energy: 2.450 local terms energy: -69.799303 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -116.812448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.812448 (E_RNA) where: Base-Base interactions energy: -46.833 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.012 local terms energy: -69.967875 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -141.405550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.405550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.405550 (E_RNA) where: Base-Base interactions energy: -62.352 where: short stacking energy: -37.338 Base-Backbone interact. energy: 0.602 local terms energy: -79.656212 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -373.423106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.423106 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -107.198 Base-Backbone interact. energy: 0.677 local terms energy: -122.488385 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -362.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.284988 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -106.193 Base-Backbone interact. energy: 2.281 local terms energy: -118.396699 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -352.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069002 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.436 local terms energy: -109.011113 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -27.806 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -285.739010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739010 (E_RNA) where: Base-Base interactions energy: -173.332 where: short stacking energy: -88.063 Base-Backbone interact. energy: -1.145 local terms energy: -111.262562 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.608 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -248.544511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.544511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.544511 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.135 local terms energy: -90.780091 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -332.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.611636 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.179 local terms energy: -101.539375 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.964 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -275.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.094021 (E_RNA) where: Base-Base interactions energy: -179.836 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.895 local terms energy: -94.363081 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -138.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491467 (E_RNA) where: Base-Base interactions energy: -69.581 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.337 local terms energy: -68.573017 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -177.759536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.759536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.759536 (E_RNA) where: Base-Base interactions energy: -105.099 where: short stacking energy: -63.660 Base-Backbone interact. energy: 0.161 local terms energy: -72.821922 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -6.943 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: 73 Temperature: 1.350000 Total energy: -177.902272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.902272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.902272 (E_RNA) where: Base-Base interactions energy: -108.463 where: short stacking energy: -52.471 Base-Backbone interact. energy: 0.677 local terms energy: -70.115945 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -4.632 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -371.272437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272437 (E_RNA) where: Base-Base interactions energy: -250.903 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.510 local terms energy: -119.859295 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.647 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -357.554814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554814 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -103.794 Base-Backbone interact. energy: -0.695 local terms energy: -112.171672 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -348.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.638355 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.039 local terms energy: -119.854857 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.482 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -281.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.896185 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.042 local terms energy: -106.085731 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -329.384069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.384069 (E_RNA) where: Base-Base interactions energy: -219.779 where: short stacking energy: -97.214 Base-Backbone interact. energy: -0.202 local terms energy: -109.403129 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -231.560204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.560204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.560204 (E_RNA) where: Base-Base interactions energy: -144.004 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.362 local terms energy: -87.193845 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -256.885664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.885664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.885664 (E_RNA) where: Base-Base interactions energy: -179.508 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.587 local terms energy: -76.790617 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -14.511 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -127.919691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.919691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.919691 (E_RNA) where: Base-Base interactions energy: -54.970 where: short stacking energy: -39.464 Base-Backbone interact. energy: -0.240 local terms energy: -72.709550 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -203.605745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.605745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.605745 (E_RNA) where: Base-Base interactions energy: -117.608 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.097 local terms energy: -85.900830 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -14.014 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -116.444342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444342 (E_RNA) where: Base-Base interactions energy: -42.456 where: short stacking energy: -34.719 Base-Backbone interact. energy: 0.654 local terms energy: -74.642168 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -364.939834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.939834 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.041 local terms energy: -115.809858 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -345.974097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.974097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974097 (E_RNA) where: Base-Base interactions energy: -229.970 where: short stacking energy: -96.823 Base-Backbone interact. energy: 0.508 local terms energy: -116.511476 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -30.260 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -342.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.865454 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.489 local terms energy: -103.236876 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -18.542 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -345.558690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.558690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.558690 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.592 local terms energy: -108.188705 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -255.432615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.432615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.432615 (E_RNA) where: Base-Base interactions energy: -155.968 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.077 local terms energy: -99.387752 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -19.387 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -270.315353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.315353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.315353 (E_RNA) where: Base-Base interactions energy: -180.287 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.286 local terms energy: -89.742423 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -207.267590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.267590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267590 (E_RNA) where: Base-Base interactions energy: -120.316 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.223 local terms energy: -86.728969 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -12.767 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -166.871906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.871906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.871906 (E_RNA) where: Base-Base interactions energy: -93.076 where: short stacking energy: -39.798 Base-Backbone interact. energy: 0.170 local terms energy: -73.965678 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -123.634300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634300 (E_RNA) where: Base-Base interactions energy: -45.904 where: short stacking energy: -45.229 Base-Backbone interact. energy: -0.290 local terms energy: -77.439623 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -124.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.367310 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -37.120 Base-Backbone interact. energy: 0.564 local terms energy: -72.897802 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -372.136553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.136553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.136553 (E_RNA) where: Base-Base interactions energy: -266.082 where: short stacking energy: -113.848 Base-Backbone interact. energy: 1.153 local terms energy: -107.208304 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -356.964358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.964358 (E_RNA) where: Base-Base interactions energy: -234.285 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.131 local terms energy: -122.548531 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -355.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557188 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.405 local terms energy: -106.494098 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -329.197879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.197879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.197879 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.287 local terms energy: -89.324816 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -24.150 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -272.933087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.933087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.933087 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.327 local terms energy: -94.548282 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -272.014969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.014969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.014969 (E_RNA) where: Base-Base interactions energy: -173.119 where: short stacking energy: -90.949 Base-Backbone interact. energy: 1.296 local terms energy: -100.192631 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -16.052 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -219.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.511318 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -59.087 Base-Backbone interact. energy: -0.421 local terms energy: -87.140783 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -184.216570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.216570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.216570 (E_RNA) where: Base-Base interactions energy: -102.939 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.244 local terms energy: -81.033915 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -112.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.751566 (E_RNA) where: Base-Base interactions energy: -40.863 where: short stacking energy: -40.480 Base-Backbone interact. energy: 0.960 local terms energy: -72.848410 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.016 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -128.108944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.108944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.108944 (E_RNA) where: Base-Base interactions energy: -51.711 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.539 local terms energy: -75.859138 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -363.727309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.727309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.727309 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -100.302 Base-Backbone interact. energy: -0.069 local terms energy: -114.015981 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -364.362133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.362133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.362133 (E_RNA) where: Base-Base interactions energy: -249.866 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.252 local terms energy: -114.243390 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -21.579 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -355.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777865 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.348 local terms energy: -118.026747 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -333.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.021567 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.215 local terms energy: -101.985666 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -293.514040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.514040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.514040 (E_RNA) where: Base-Base interactions energy: -201.030 where: short stacking energy: -97.420 Base-Backbone interact. energy: -3.181 local terms energy: -89.303020 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -213.189012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.189012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.189012 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.113 local terms energy: -78.318324 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -247.349981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.349981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349981 (E_RNA) where: Base-Base interactions energy: -149.712 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.027 local terms energy: -97.610734 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -183.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.287306 (E_RNA) where: Base-Base interactions energy: -104.982 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.186 local terms energy: -78.118855 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -167.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783652 (E_RNA) where: Base-Base interactions energy: -88.094 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.112 local terms energy: -79.578301 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -113.309563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.309563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309563 (E_RNA) where: Base-Base interactions energy: -50.681 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.097 local terms energy: -62.532229 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -366.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.917573 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.657 local terms energy: -119.699649 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.449 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -366.250587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.250587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.250587 (E_RNA) where: Base-Base interactions energy: -248.081 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.345 local terms energy: -117.824558 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -347.868351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.868351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868351 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -86.670 Base-Backbone interact. energy: -1.001 local terms energy: -113.075999 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -29.002 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -337.570614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.570614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570614 (E_RNA) where: Base-Base interactions energy: -232.382 where: short stacking energy: -108.771 Base-Backbone interact. energy: 1.076 local terms energy: -106.264087 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -296.705263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705263 (E_RNA) where: Base-Base interactions energy: -203.667 where: short stacking energy: -95.220 Base-Backbone interact. energy: -0.033 local terms energy: -93.005018 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -234.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.617066 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.779 local terms energy: -91.221427 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -232.295531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.295531 (E_RNA) where: Base-Base interactions energy: -140.299 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.088 local terms energy: -91.908906 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -174.692493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.692493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.692493 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -51.413 Base-Backbone interact. energy: -0.049 local terms energy: -91.352366 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -128.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.324238 (E_RNA) where: Base-Base interactions energy: -53.169 where: short stacking energy: -34.595 Base-Backbone interact. energy: 0.703 local terms energy: -75.857647 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -152.928035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.928035 (E_RNA) where: Base-Base interactions energy: -83.897 where: short stacking energy: -42.110 Base-Backbone interact. energy: 1.704 local terms energy: -70.734752 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -368.632492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.632492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.632492 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.143 local terms energy: -114.095994 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -356.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.346866 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -104.675 Base-Backbone interact. energy: -1.258 local terms energy: -99.548964 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -359.477256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477256 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -103.357 Base-Backbone interact. energy: 0.516 local terms energy: -103.283940 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -26.108 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -338.478148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.478148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.478148 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.753 local terms energy: -106.858394 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -303.463340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463340 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -100.019 Base-Backbone interact. energy: -2.042 local terms energy: -108.293930 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -257.805439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.805439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.805439 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.006 local terms energy: -100.899399 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -233.786237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.786237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786237 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.384 local terms energy: -86.062855 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -135.092438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.092438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.092438 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.134 local terms energy: -74.354541 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -167.094352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.094352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094352 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -57.643 Base-Backbone interact. energy: -0.267 local terms energy: -74.945276 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -134.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.418262 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -43.130 Base-Backbone interact. energy: -0.315 local terms energy: -83.680617 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -9.286 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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -372.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937931 (E_RNA) where: Base-Base interactions energy: -257.612 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.341 local terms energy: -114.984911 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -347.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551543 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -97.783 Base-Backbone interact. energy: 0.110 local terms energy: -110.830393 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -25.926 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -357.821836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.821836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.821836 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.038 local terms energy: -106.386484 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -324.574844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.574844 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.777 local terms energy: -104.109917 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -273.594389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594389 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.149 local terms energy: -79.853541 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -17.185 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -253.646274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.646274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.646274 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.215 local terms energy: -90.467191 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -225.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.379683 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.113 local terms energy: -86.614821 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -119.492646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.492646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.492646 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -26.943 Base-Backbone interact. energy: -0.202 local terms energy: -71.649587 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -150.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.034322 (E_RNA) where: Base-Base interactions energy: -72.651 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.040 local terms energy: -77.342680 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -114.902986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.902986 (E_RNA) where: Base-Base interactions energy: -34.306 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.301 local terms energy: -80.296585 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -372.677485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677485 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.310 local terms energy: -119.714239 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -355.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.378205 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.994 local terms energy: -110.880139 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -342.911359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911359 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -92.641 Base-Backbone interact. energy: -0.276 local terms energy: -116.146366 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -25.985 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -328.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.275913 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -90.596 Base-Backbone interact. energy: -1.270 local terms energy: -99.350033 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -278.436654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.436654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.436654 (E_RNA) where: Base-Base interactions energy: -177.282 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.175 local terms energy: -100.979241 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -10.520 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -251.744909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.744909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.744909 (E_RNA) where: Base-Base interactions energy: -162.184 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.193 local terms energy: -89.367819 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -23.217 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -214.682185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.682185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682185 (E_RNA) where: Base-Base interactions energy: -130.077 where: short stacking energy: -65.650 Base-Backbone interact. energy: 0.274 local terms energy: -84.879549 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -15.553 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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -185.106396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.106396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.106396 (E_RNA) where: Base-Base interactions energy: -99.088 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.232 local terms energy: -85.786752 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -126.944106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.944106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.944106 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -39.140 Base-Backbone interact. energy: -0.350 local terms energy: -83.631457 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -121.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.326171 (E_RNA) where: Base-Base interactions energy: -55.302 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.386 local terms energy: -65.637958 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -356.666591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666591 (E_RNA) where: Base-Base interactions energy: -247.363 where: short stacking energy: -101.230 Base-Backbone interact. energy: -1.382 local terms energy: -107.920963 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -24.410 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -366.841516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841516 (E_RNA) where: Base-Base interactions energy: -250.751 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.796 local terms energy: -115.294478 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -362.534166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534166 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.286 local terms energy: -108.828708 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -331.379440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379440 (E_RNA) where: Base-Base interactions energy: -219.967 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.662 local terms energy: -110.750808 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -28.502 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -267.534609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.534609 (E_RNA) where: Base-Base interactions energy: -167.667 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.559 local terms energy: -99.308759 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -27.813 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: 82 Temperature: 1.150000 Total energy: -289.967254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.967254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.967254 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -96.823 Base-Backbone interact. energy: 0.222 local terms energy: -101.442978 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -184.427753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.427753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.427753 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.076 local terms energy: -92.702636 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -213.749427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.749427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749427 (E_RNA) where: Base-Base interactions energy: -121.331 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.217 local terms energy: -92.200924 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -136.772152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772152 (E_RNA) where: Base-Base interactions energy: -60.295 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.111 local terms energy: -76.365960 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -7.364 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -131.658150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.658150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.658150 (E_RNA) where: Base-Base interactions energy: -65.138 where: short stacking energy: -39.846 Base-Backbone interact. energy: -1.138 local terms energy: -65.382100 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -367.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776065 (E_RNA) where: Base-Base interactions energy: -251.748 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.433 local terms energy: -115.595146 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -362.204412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.204412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204412 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.256 local terms energy: -108.767060 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -357.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289483 (E_RNA) where: Base-Base interactions energy: -250.148 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.828 local terms energy: -106.313544 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -30.354 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -325.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954026 (E_RNA) where: Base-Base interactions energy: -220.381 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.303 local terms energy: -105.269341 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -270.504704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.504704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.504704 (E_RNA) where: Base-Base interactions energy: -179.834 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.370 local terms energy: -90.299974 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -268.416260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.416260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.416260 (E_RNA) where: Base-Base interactions energy: -168.374 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.174 local terms energy: -99.868096 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.692 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -179.584979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.584979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.584979 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -51.290 Base-Backbone interact. energy: 2.286 local terms energy: -92.580090 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -8.791 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -206.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.074110 (E_RNA) where: Base-Base interactions energy: -125.348 where: short stacking energy: -56.193 Base-Backbone interact. energy: -1.394 local terms energy: -79.332617 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -5.895 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -155.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.456184 (E_RNA) where: Base-Base interactions energy: -79.227 where: short stacking energy: -45.218 Base-Backbone interact. energy: 1.235 local terms energy: -77.464432 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -11.830 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -109.687673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687673 (E_RNA) where: Base-Base interactions energy: -32.552 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.111 local terms energy: -77.024412 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -373.086557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086557 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.356 local terms energy: -119.778588 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.816 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -353.793827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.793827 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -95.853 Base-Backbone interact. energy: 0.249 local terms energy: -112.697015 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -329.830527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.830527 (E_RNA) where: Base-Base interactions energy: -221.495 where: short stacking energy: -106.115 Base-Backbone interact. energy: -1.138 local terms energy: -107.197639 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -344.493374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.493374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.493374 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.520 local terms energy: -109.055213 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -286.753026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.753026 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -90.222 Base-Backbone interact. energy: -2.657 local terms energy: -90.089373 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.344 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -250.048078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.048078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.048078 (E_RNA) where: Base-Base interactions energy: -151.991 where: short stacking energy: -78.804 Base-Backbone interact. energy: -0.132 local terms energy: -97.925767 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -23.336 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -231.216677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.216677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.216677 (E_RNA) where: Base-Base interactions energy: -142.690 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.389 local terms energy: -88.138289 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -143.036472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.036472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.036472 (E_RNA) where: Base-Base interactions energy: -60.873 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.191 local terms energy: -81.973201 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -169.228832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.228832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228832 (E_RNA) where: Base-Base interactions energy: -87.419 where: short stacking energy: -53.676 Base-Backbone interact. energy: -0.213 local terms energy: -81.596052 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -120.273136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.273136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.273136 (E_RNA) where: Base-Base interactions energy: -50.880 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.084 local terms energy: -69.309328 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -369.647621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.647621 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.212 local terms energy: -114.825872 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -353.357953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.357953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357953 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.165 local terms energy: -116.105801 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -32.722 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: 85 Temperature: 1.000000 Total energy: -350.216586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.216586 (E_RNA) where: Base-Base interactions energy: -235.297 where: short stacking energy: -98.970 Base-Backbone interact. energy: -0.543 local terms energy: -114.376735 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -344.911840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.911840 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.433 local terms energy: -94.987316 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.916 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -306.661366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661366 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -99.026 Base-Backbone interact. energy: -1.146 local terms energy: -106.543312 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -235.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276908 (E_RNA) where: Base-Base interactions energy: -144.674 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.348 local terms energy: -90.254767 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -247.572137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.572137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.572137 (E_RNA) where: Base-Base interactions energy: -152.568 where: short stacking energy: -69.892 Base-Backbone interact. energy: 0.010 local terms energy: -95.014516 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -157.659306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.659306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.659306 (E_RNA) where: Base-Base interactions energy: -83.679 where: short stacking energy: -42.200 Base-Backbone interact. energy: 0.153 local terms energy: -74.132626 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -134.774372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.774372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.774372 (E_RNA) where: Base-Base interactions energy: -67.853 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.473 local terms energy: -66.448265 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -123.957730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.957730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.957730 (E_RNA) where: Base-Base interactions energy: -57.927 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.281 local terms energy: -65.749601 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -11.262 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -362.743829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.743829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743829 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.082 local terms energy: -111.955633 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -362.976303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.976303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.976303 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.300 local terms energy: -117.287500 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -343.873938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873938 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.666 local terms energy: -104.164398 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -333.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.901372 (E_RNA) where: Base-Base interactions energy: -223.524 where: short stacking energy: -86.508 Base-Backbone interact. energy: -0.072 local terms energy: -110.305440 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -289.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.814342 (E_RNA) where: Base-Base interactions energy: -195.989 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.646 local terms energy: -93.178904 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -26.146 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -237.601111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.601111 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.081 local terms energy: -87.360770 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -10.633 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -238.327829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.327829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.327829 (E_RNA) where: Base-Base interactions energy: -149.037 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.760 local terms energy: -88.530888 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -131.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.570647 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.310 local terms energy: -82.174296 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -121.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.559141 (E_RNA) where: Base-Base interactions energy: -67.997 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.535 local terms energy: -53.027082 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -108.798680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.798680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.798680 (E_RNA) where: Base-Base interactions energy: -37.501 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.176 local terms energy: -71.121759 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -358.592835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.592835 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.473 local terms energy: -121.737847 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -352.352931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.352931 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.991 local terms energy: -106.559531 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -22.349 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -357.209802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.209802 (E_RNA) where: Base-Base interactions energy: -243.150 where: short stacking energy: -97.477 Base-Backbone interact. energy: -1.621 local terms energy: -112.438918 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -25.385 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -335.690222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.690222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.690222 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.444 local terms energy: -105.613642 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -303.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.754589 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -92.033 Base-Backbone interact. energy: -0.694 local terms energy: -107.282414 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -243.771134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771134 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -69.307 Base-Backbone interact. energy: 0.063 local terms energy: -92.429823 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -15.243 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -233.653689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.653689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.653689 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.538 local terms energy: -79.707321 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -12.882 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: 87 Temperature: 1.250000 Total energy: -148.102293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.102293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.102293 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -46.239 Base-Backbone interact. energy: -0.879 local terms energy: -80.548077 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -13.416 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -124.646350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.646350 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.468 local terms energy: -61.101836 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: 5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -112.597135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597135 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.250 local terms energy: -67.799058 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -6.769 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -364.822974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.822974 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -114.455 Base-Backbone interact. energy: -2.255 local terms energy: -112.890121 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -13.586 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -345.686863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.686863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.686863 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.733 local terms energy: -110.616129 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.206 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -335.072282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072282 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.740 local terms energy: -99.813636 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -340.514326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.514326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.514326 (E_RNA) where: Base-Base interactions energy: -233.025 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.228 local terms energy: -107.261971 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -285.898649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.898649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898649 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.533 local terms energy: -101.911216 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -26.200 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -236.123517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.123517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.123517 (E_RNA) where: Base-Base interactions energy: -137.073 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.118 local terms energy: -98.932767 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -227.328043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.328043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.328043 (E_RNA) where: Base-Base interactions energy: -133.419 where: short stacking energy: -68.362 Base-Backbone interact. energy: 0.630 local terms energy: -94.538935 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -156.947818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.947818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.947818 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.216 local terms energy: -81.872793 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -10.566 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -159.580832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.580832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.580832 (E_RNA) where: Base-Base interactions energy: -98.498 where: short stacking energy: -52.719 Base-Backbone interact. energy: 0.842 local terms energy: -61.924485 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: 1.165 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -113.325648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.325648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.325648 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.240 local terms energy: -72.550383 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -353.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.346892 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -105.483 Base-Backbone interact. energy: 0.128 local terms energy: -115.399426 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -352.232329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232329 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.095 local terms energy: -114.911911 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -24.349 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -340.140610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.140610 (E_RNA) where: Base-Base interactions energy: -243.638 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.369 local terms energy: -96.132968 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -21.469 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -350.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.351075 (E_RNA) where: Base-Base interactions energy: -247.109 where: short stacking energy: -99.730 Base-Backbone interact. energy: 2.887 local terms energy: -106.128894 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -25.196 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -272.209612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.209612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209612 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.202 local terms energy: -92.421302 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -202.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670752 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.183 local terms energy: -83.500270 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -221.264753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.264753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264753 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.152 local terms energy: -86.542269 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.386 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -189.678208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.678208 (E_RNA) where: Base-Base interactions energy: -103.225 where: short stacking energy: -69.653 Base-Backbone interact. energy: 2.816 local terms energy: -89.269562 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -157.027250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027250 (E_RNA) where: Base-Base interactions energy: -78.913 where: short stacking energy: -48.804 Base-Backbone interact. energy: -0.719 local terms energy: -77.395274 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -102.236541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.236541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.236541 (E_RNA) where: Base-Base interactions energy: -34.252 where: short stacking energy: -30.099 Base-Backbone interact. energy: 0.568 local terms energy: -68.552831 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -358.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.852929 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -107.093 Base-Backbone interact. energy: -1.049 local terms energy: -109.090749 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -351.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.486499 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.253 local terms energy: -122.524722 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -32.763 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -361.049153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049153 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.363 local terms energy: -112.064457 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -331.311843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.311843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311843 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -95.032 Base-Backbone interact. energy: -0.926 local terms energy: -103.600867 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -24.408 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -294.580732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.580732 (E_RNA) where: Base-Base interactions energy: -195.640 where: short stacking energy: -97.147 Base-Backbone interact. energy: 0.720 local terms energy: -99.660718 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -27.676 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: 90 Temperature: 1.150000 Total energy: -197.875148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.875148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.875148 (E_RNA) where: Base-Base interactions energy: -109.094 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.838 local terms energy: -87.943188 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -196.362938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.362938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.362938 (E_RNA) where: Base-Base interactions energy: -106.828 where: short stacking energy: -63.800 Base-Backbone interact. energy: -1.681 local terms energy: -87.853219 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -8.124 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -249.178501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.178501 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.436 local terms energy: -86.137500 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -152.616929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.616929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.616929 (E_RNA) where: Base-Base interactions energy: -79.614 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.284 local terms energy: -72.718375 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -6.152 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: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -112.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.885809 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.550 local terms energy: -72.785527 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -358.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.425380 (E_RNA) where: Base-Base interactions energy: -243.099 where: short stacking energy: -109.000 Base-Backbone interact. energy: 0.960 local terms energy: -116.286338 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -357.357691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357691 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.261 local terms energy: -109.226979 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -360.138908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138908 (E_RNA) where: Base-Base interactions energy: -241.183 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.421 local terms energy: -118.534890 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -323.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265150 (E_RNA) where: Base-Base interactions energy: -228.322 where: short stacking energy: -92.158 Base-Backbone interact. energy: -1.124 local terms energy: -93.819810 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -317.228011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.228011 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.434 local terms energy: -114.867812 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -28.275 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -234.492924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.492924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.492924 (E_RNA) where: Base-Base interactions energy: -130.330 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.173 local terms energy: -103.989810 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -208.700010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.700010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.700010 (E_RNA) where: Base-Base interactions energy: -115.172 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.325 local terms energy: -93.203213 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -13.912 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -246.626582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626582 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.700 local terms energy: -85.752595 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -151.733487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.733487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.733487 (E_RNA) where: Base-Base interactions energy: -85.606 where: short stacking energy: -49.426 Base-Backbone interact. energy: -1.761 local terms energy: -64.366442 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -107.182811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.182811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.182811 (E_RNA) where: Base-Base interactions energy: -39.690 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.316 local terms energy: -67.176709 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: 0.394 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -364.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.094807 (E_RNA) where: Base-Base interactions energy: -250.026 where: short stacking energy: -103.697 Base-Backbone interact. energy: 0.297 local terms energy: -114.366452 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -25.709 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -355.692416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.692416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692416 (E_RNA) where: Base-Base interactions energy: -239.857 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.129 local terms energy: -115.705994 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -27.671 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -331.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490985 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.452 local terms energy: -109.156658 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -26.389 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -322.341116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.341116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.341116 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -86.866 Base-Backbone interact. energy: -0.448 local terms energy: -101.372749 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -338.141220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.141220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.141220 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -105.863 Base-Backbone interact. energy: -1.290 local terms energy: -109.501208 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -227.223228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.223228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.223228 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.079 local terms energy: -89.179594 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -257.430565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.430565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.430565 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -66.078 Base-Backbone interact. energy: 0.827 local terms energy: -88.123470 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -191.530355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.530355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.530355 (E_RNA) where: Base-Base interactions energy: -117.474 where: short stacking energy: -49.465 Base-Backbone interact. energy: -0.604 local terms energy: -73.452456 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -161.482702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.482702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.482702 (E_RNA) where: Base-Base interactions energy: -90.738 where: short stacking energy: -53.795 Base-Backbone interact. energy: 0.085 local terms energy: -70.829967 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -107.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.829741 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.987 local terms energy: -74.436674 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -2.904 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -363.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.173592 (E_RNA) where: Base-Base interactions energy: -253.278 where: short stacking energy: -113.380 Base-Backbone interact. energy: 0.328 local terms energy: -110.223779 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -31.928 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -357.110305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.110305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.110305 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.274 local terms energy: -101.949891 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -344.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.875068 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -115.603 Base-Backbone interact. energy: -1.009 local terms energy: -112.604555 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -329.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.629587 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.561 local terms energy: -106.001226 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -316.594614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.594614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.594614 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -99.117 Base-Backbone interact. energy: 0.887 local terms energy: -102.388705 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -267.479964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.479964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.479964 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.536 local terms energy: -86.508228 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -222.659717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.659717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.659717 (E_RNA) where: Base-Base interactions energy: -136.989 where: short stacking energy: -70.799 Base-Backbone interact. energy: -1.085 local terms energy: -84.585483 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -209.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195510 (E_RNA) where: Base-Base interactions energy: -130.099 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.554 local terms energy: -78.542648 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -183.515348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515348 (E_RNA) where: Base-Base interactions energy: -91.823 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.097 local terms energy: -91.595117 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -125.360477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.360477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.360477 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.118 local terms energy: -81.976586 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -355.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073771 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -111.863 Base-Backbone interact. energy: 0.402 local terms energy: -120.247473 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -367.835263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.835263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.835263 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -105.641 Base-Backbone interact. energy: -1.736 local terms energy: -109.724893 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -346.233723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.233723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233723 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.772 local terms energy: -115.842660 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -348.079895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079895 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.659 local terms energy: -118.623032 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -299.307783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.307783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.307783 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.408 local terms energy: -104.230799 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -276.785948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785948 (E_RNA) where: Base-Base interactions energy: -179.074 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.691 local terms energy: -97.021238 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -15.418 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -234.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.139837 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -75.107 Base-Backbone interact. energy: 1.697 local terms energy: -90.443460 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -222.432737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.432737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.432737 (E_RNA) where: Base-Base interactions energy: -129.376 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.089 local terms energy: -92.967194 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -177.416710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.416710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.416710 (E_RNA) where: Base-Base interactions energy: -109.694 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.807 local terms energy: -66.916005 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -136.594316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.594316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.594316 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.074 local terms energy: -74.326882 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -360.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993662 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.057 local terms energy: -120.823251 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.989 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: 95 Temperature: 0.950000 Total energy: -366.048956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.048956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048956 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.677 local terms energy: -111.998149 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -24.347 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: 95 Temperature: 1.000000 Total energy: -344.421031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.421031 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -103.768 Base-Backbone interact. energy: -1.606 local terms energy: -111.121499 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -345.089671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.089671 (E_RNA) where: Base-Base interactions energy: -231.172 where: short stacking energy: -114.191 Base-Backbone interact. energy: -1.937 local terms energy: -111.980887 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -33.114 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -317.380997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.380997 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -75.777 Base-Backbone interact. energy: -2.117 local terms energy: -104.077398 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -15.375 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -276.392956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.392956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.392956 (E_RNA) where: Base-Base interactions energy: -187.530 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.089 local terms energy: -88.773692 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -11.235 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: 95 Temperature: 1.200000 Total energy: -242.572616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.572616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.572616 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -68.655 Base-Backbone interact. energy: 2.336 local terms energy: -98.073058 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -222.080173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.080173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080173 (E_RNA) where: Base-Base interactions energy: -127.366 where: short stacking energy: -71.542 Base-Backbone interact. energy: 0.327 local terms energy: -95.041930 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -17.990 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: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -172.171347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.171347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.171347 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -54.062 Base-Backbone interact. energy: 2.133 local terms energy: -76.421725 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -108.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.495679 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -33.800 Base-Backbone interact. energy: 2.639 local terms energy: -78.434933 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: 4.986 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -362.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.548690 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.803 local terms energy: -104.450147 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -345.327894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327894 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -103.508 Base-Backbone interact. energy: 4.467 local terms energy: -108.150965 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -355.657700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657700 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -111.803 Base-Backbone interact. energy: 0.761 local terms energy: -112.051040 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -341.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034422 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.232 local terms energy: -108.665593 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -324.937496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.937496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.937496 (E_RNA) where: Base-Base interactions energy: -225.543 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.618 local terms energy: -98.776859 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -20.856 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -243.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193335 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.178 local terms energy: -96.066732 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -17.629 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -255.925947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.925947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.925947 (E_RNA) where: Base-Base interactions energy: -151.786 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.356 local terms energy: -103.783965 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -23.261 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -149.636017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.636017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.636017 (E_RNA) where: Base-Base interactions energy: -74.358 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.795 local terms energy: -74.483732 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -143.077052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.077052 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -35.197 Base-Backbone interact. energy: -0.542 local terms energy: -72.275665 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -106.397228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.397228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.397228 (E_RNA) where: Base-Base interactions energy: -30.215 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.320 local terms energy: -75.862512 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -7.375 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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -374.381384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.381384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381384 (E_RNA) where: Base-Base interactions energy: -264.506 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.046 local terms energy: -109.829298 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -13.438 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -357.649603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.649603 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.234 local terms energy: -108.958285 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -347.640747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.640747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640747 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.937 local terms energy: -96.622742 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -337.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.993792 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.363 local terms energy: -100.495332 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -316.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.376236 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -98.404 Base-Backbone interact. energy: -1.285 local terms energy: -97.937403 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -252.674481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.674481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.674481 (E_RNA) where: Base-Base interactions energy: -166.073 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.168 local terms energy: -86.433597 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -263.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.863471 (E_RNA) where: Base-Base interactions energy: -179.526 where: short stacking energy: -67.466 Base-Backbone interact. energy: -2.138 local terms energy: -82.199295 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -172.934831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.934831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934831 (E_RNA) where: Base-Base interactions energy: -85.671 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.185 local terms energy: -87.078725 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -129.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357308 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -48.243 Base-Backbone interact. energy: 1.151 local terms energy: -73.174007 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -1.783 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -110.499288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.499288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.499288 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -24.105 Base-Backbone interact. energy: 0.115 local terms energy: -77.530037 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -365.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235628 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.854 local terms energy: -107.401059 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -26.392 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -352.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422151 (E_RNA) where: Base-Base interactions energy: -236.553 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.160 local terms energy: -115.710046 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -34.018 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -347.062725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.062725 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.057 local terms energy: -105.369550 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -14.537 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -335.332990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332990 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -111.035 Base-Backbone interact. energy: -0.040 local terms energy: -98.763397 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.566 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: 98 Temperature: 1.100000 Total energy: -320.488678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.488678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.488678 (E_RNA) where: Base-Base interactions energy: -212.155 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.623 local terms energy: -107.711007 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -18.987 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -283.994922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.994922 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.611 local terms energy: -98.981249 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -23.377 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -236.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.326481 (E_RNA) where: Base-Base interactions energy: -148.077 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.284 local terms energy: -87.964798 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -161.516525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.516525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.516525 (E_RNA) where: Base-Base interactions energy: -81.844 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.225 local terms energy: -79.447283 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -111.855623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.855623 (E_RNA) where: Base-Base interactions energy: -38.151 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.158 local terms energy: -73.546578 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -129.427786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.427786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.427786 (E_RNA) where: Base-Base interactions energy: -69.795 where: short stacking energy: -46.084 Base-Backbone interact. energy: -1.588 local terms energy: -58.044396 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -365.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745760 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -100.451 Base-Backbone interact. energy: -1.729 local terms energy: -113.644804 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -359.096881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.096881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.096881 (E_RNA) where: Base-Base interactions energy: -254.096 where: short stacking energy: -103.094 Base-Backbone interact. energy: 3.431 local terms energy: -108.431703 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -27.305 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -342.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.912248 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -96.485 Base-Backbone interact. energy: 0.810 local terms energy: -110.413641 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -25.156 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -315.826618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826618 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -82.641 Base-Backbone interact. energy: -1.081 local terms energy: -107.790884 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -334.733043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.733043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733043 (E_RNA) where: Base-Base interactions energy: -216.431 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.560 local terms energy: -117.741770 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -30.300 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: 99 Temperature: 1.150000 Total energy: -297.387744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.387744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.387744 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.135 local terms energy: -88.720181 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -18.696 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -229.170888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.170888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.170888 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.258 local terms energy: -81.224258 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -162.671602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.671602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.671602 (E_RNA) where: Base-Base interactions energy: -82.779 where: short stacking energy: -48.899 Base-Backbone interact. energy: 0.325 local terms energy: -80.216998 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -165.622712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.622712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.622712 (E_RNA) where: Base-Base interactions energy: -89.687 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.121 local terms energy: -75.815240 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -9.517 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -116.871532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.871532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.871532 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.330 local terms energy: -68.392502 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: 1.122 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -366.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.794742 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.100 local terms energy: -107.476470 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -24.754 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: 100 Temperature: 0.950000 Total energy: -366.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611029 (E_RNA) where: Base-Base interactions energy: -251.440 where: short stacking energy: -101.177 Base-Backbone interact. energy: -1.530 local terms energy: -113.641593 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -337.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.084743 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.281 local terms energy: -120.683956 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.734 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -300.001551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.001551 (E_RNA) where: Base-Base interactions energy: -198.999 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.596 local terms energy: -100.406613 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -332.291359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.291359 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.012 local terms energy: -102.801432 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.479 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -310.843282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.843282 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.518 local terms energy: -93.962421 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -19.719 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -168.245526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.245526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.245526 (E_RNA) where: Base-Base interactions energy: -93.770 where: short stacking energy: -61.251 Base-Backbone interact. energy: 0.065 local terms energy: -74.540545 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -232.264013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.264013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.264013 (E_RNA) where: Base-Base interactions energy: -145.428 where: short stacking energy: -65.256 Base-Backbone interact. energy: 0.280 local terms energy: -87.115741 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -128.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.341139 (E_RNA) where: Base-Base interactions energy: -53.946 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.406 local terms energy: -73.989623 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -147.041610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.041610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.041610 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.439 local terms energy: -73.161108 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -354.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315844 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.391 local terms energy: -102.510856 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -358.200470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.200470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200470 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.253 local terms energy: -112.058513 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -12.568 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -358.197140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.197140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.197140 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.735 local terms energy: -109.611709 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -23.907 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -324.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.909182 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.174 local terms energy: -100.814326 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -26.224 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -314.872882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.872882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.872882 (E_RNA) where: Base-Base interactions energy: -216.212 where: short stacking energy: -90.902 Base-Backbone interact. energy: 1.115 local terms energy: -99.775332 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -18.268 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: 101 Temperature: 1.150000 Total energy: -297.303615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.303615 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.505 local terms energy: -86.674607 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -21.068 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -197.137040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.137040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.137040 (E_RNA) where: Base-Base interactions energy: -117.179 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.455 local terms energy: -79.502823 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -199.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.112020 (E_RNA) where: Base-Base interactions energy: -115.124 where: short stacking energy: -58.734 Base-Backbone interact. energy: 1.100 local terms energy: -85.088355 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -156.390238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.390238 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -44.648 Base-Backbone interact. energy: 0.278 local terms energy: -64.098094 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -8.729 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -124.792129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.792129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.792129 (E_RNA) where: Base-Base interactions energy: -52.586 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.106 local terms energy: -72.099486 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -363.577791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.577791 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -113.042 Base-Backbone interact. energy: -1.092 local terms energy: -121.926678 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -361.999841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.999841 (E_RNA) where: Base-Base interactions energy: -254.371 where: short stacking energy: -107.071 Base-Backbone interact. energy: 0.269 local terms energy: -107.898146 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -351.190269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.190269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.190269 (E_RNA) where: Base-Base interactions energy: -233.555 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.403 local terms energy: -117.232180 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -336.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.449960 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.300 local terms energy: -111.618562 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -309.592419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.592419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.592419 (E_RNA) where: Base-Base interactions energy: -219.795 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.249 local terms energy: -89.548548 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -297.222771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.222771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.222771 (E_RNA) where: Base-Base interactions energy: -201.377 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.379 local terms energy: -95.466403 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -12.855 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -219.703522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.703522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.703522 (E_RNA) where: Base-Base interactions energy: -134.487 where: short stacking energy: -75.587 Base-Backbone interact. energy: 0.146 local terms energy: -85.361929 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -183.306564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.306564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.306564 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.404 local terms energy: -77.886703 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -9.480 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -171.464404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.464404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.464404 (E_RNA) where: Base-Base interactions energy: -90.364 where: short stacking energy: -50.714 Base-Backbone interact. energy: -1.534 local terms energy: -79.566304 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -11.150 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -119.994646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994646 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.250 local terms energy: -58.894162 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -1.098 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -364.116583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.116583 (E_RNA) where: Base-Base interactions energy: -246.811 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.266 local terms energy: -117.039670 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -18.293 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -356.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762456 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.181 local terms energy: -108.071007 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -339.856758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.856758 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.301 local terms energy: -111.510389 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -29.111 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -326.199709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.199709 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.488 local terms energy: -96.732253 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -336.805078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805078 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.188 local terms energy: -106.161288 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -302.803345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.803345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.803345 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -78.082 Base-Backbone interact. energy: -1.702 local terms energy: -87.838897 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -231.064374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.064374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.064374 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -73.291 Base-Backbone interact. energy: 0.988 local terms energy: -91.605025 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -184.473860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.473860 (E_RNA) where: Base-Base interactions energy: -105.391 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.817 local terms energy: -78.266107 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -156.205590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.205590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.205590 (E_RNA) where: Base-Base interactions energy: -81.303 where: short stacking energy: -52.468 Base-Backbone interact. energy: -0.778 local terms energy: -74.125202 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -172.114593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.114593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.114593 (E_RNA) where: Base-Base interactions energy: -89.249 where: short stacking energy: -49.736 Base-Backbone interact. energy: 2.101 local terms energy: -84.967456 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -11.386 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -369.461595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.461595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.461595 (E_RNA) where: Base-Base interactions energy: -259.603 where: short stacking energy: -97.281 Base-Backbone interact. energy: -1.103 local terms energy: -108.755842 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -364.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473513 (E_RNA) where: Base-Base interactions energy: -247.300 where: short stacking energy: -117.376 Base-Backbone interact. energy: 0.339 local terms energy: -117.512174 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -325.956528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.956528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.956528 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.249 local terms energy: -108.789043 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -322.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.427697 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.714 local terms energy: -102.667416 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -24.865 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -343.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.976036 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -89.778 Base-Backbone interact. energy: -1.035 local terms energy: -105.334188 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -29.421 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: 104 Temperature: 1.150000 Total energy: -294.963313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.963313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.963313 (E_RNA) where: Base-Base interactions energy: -195.421 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.905 local terms energy: -98.636880 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -231.750919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750919 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -63.602 Base-Backbone interact. energy: 1.844 local terms energy: -97.171856 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -158.842868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.842868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.842868 (E_RNA) where: Base-Base interactions energy: -93.429 where: short stacking energy: -39.968 Base-Backbone interact. energy: 3.207 local terms energy: -68.620862 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -140.551920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.551920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.551920 (E_RNA) where: Base-Base interactions energy: -72.132 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.250 local terms energy: -68.170148 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -130.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.998963 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.061 local terms energy: -83.092232 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -3.233 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -360.485428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485428 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.653 local terms energy: -108.968817 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -24.490 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -351.155180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.155180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.155180 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.177 local terms energy: -112.109020 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -319.500198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.500198 (E_RNA) where: Base-Base interactions energy: -234.187 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.723 local terms energy: -84.590197 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -19.402 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -357.975800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.975800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.975800 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.499 local terms energy: -119.304481 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -326.001933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001933 (E_RNA) where: Base-Base interactions energy: -218.485 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.211 local terms energy: -107.305732 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -302.736888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736888 (E_RNA) where: Base-Base interactions energy: -207.135 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.322 local terms energy: -95.279812 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -233.659843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659843 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.084 local terms energy: -93.268579 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -263.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.446201 (E_RNA) where: Base-Base interactions energy: -172.101 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.246 local terms energy: -91.099582 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -163.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.418709 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -59.120 Base-Backbone interact. energy: 0.155 local terms energy: -76.930933 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -10.770 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -106.147110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.147110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.147110 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -34.384 Base-Backbone interact. energy: -0.310 local terms energy: -65.228047 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: 1.580 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -371.399063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.399063 (E_RNA) where: Base-Base interactions energy: -251.307 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.761 local terms energy: -119.330308 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -353.856693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.856693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.856693 (E_RNA) where: Base-Base interactions energy: -231.426 where: short stacking energy: -109.344 Base-Backbone interact. energy: 0.309 local terms energy: -122.739019 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -364.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.187703 (E_RNA) where: Base-Base interactions energy: -252.446 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.771 local terms energy: -110.970504 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -323.626280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.626280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.626280 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.489 local terms energy: -95.785619 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -339.765452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.765452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.765452 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.758 local terms energy: -111.935842 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -319.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.067322 (E_RNA) where: Base-Base interactions energy: -222.444 where: short stacking energy: -84.443 Base-Backbone interact. energy: 0.372 local terms energy: -96.996088 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -284.303242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.303242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.303242 (E_RNA) where: Base-Base interactions energy: -188.014 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.537 local terms energy: -95.751821 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -17.500 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -193.084888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.084888 (E_RNA) where: Base-Base interactions energy: -127.770 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.308 local terms energy: -65.006920 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -163.237887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.237887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.237887 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.007 local terms energy: -71.113363 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -106.632556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.632556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.632556 (E_RNA) where: Base-Base interactions energy: -48.174 where: short stacking energy: -42.412 Base-Backbone interact. energy: 1.509 local terms energy: -59.968206 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -1.342 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -361.888753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.888753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.888753 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -103.887 Base-Backbone interact. energy: 0.090 local terms energy: -105.132812 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -360.473732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.473732 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.677 local terms energy: -111.321532 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.127 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -346.915587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915587 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.384 local terms energy: -116.179526 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -337.817470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.817470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.817470 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -113.518 Base-Backbone interact. energy: 0.282 local terms energy: -100.553395 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -334.454656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.454656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.454656 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.457 local terms energy: -108.601453 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -306.117520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.117520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.117520 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -84.065 Base-Backbone interact. energy: -1.221 local terms energy: -99.488903 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -21.089 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -299.544485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.544485 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -83.907 Base-Backbone interact. energy: -2.354 local terms energy: -106.100391 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -221.969419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.969419 (E_RNA) where: Base-Base interactions energy: -122.368 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.080 local terms energy: -99.521108 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -160.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.251720 (E_RNA) where: Base-Base interactions energy: -72.725 where: short stacking energy: -50.679 Base-Backbone interact. energy: 0.527 local terms energy: -88.053774 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419377 (E_RNA) where: Base-Base interactions energy: -48.845 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.109 local terms energy: -65.464451 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -366.617819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.617819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.617819 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.201 local terms energy: -117.771189 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -370.566776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.566776 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.315 local terms energy: -107.267869 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -356.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.760906 (E_RNA) where: Base-Base interactions energy: -238.414 where: short stacking energy: -110.122 Base-Backbone interact. energy: -2.401 local terms energy: -115.945321 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -337.172330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.172330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.172330 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.230 local terms energy: -106.114740 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.760 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -312.767251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.767251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.767251 (E_RNA) where: Base-Base interactions energy: -218.855 where: short stacking energy: -79.474 Base-Backbone interact. energy: 0.930 local terms energy: -94.842379 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -15.554 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -303.343946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.343946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343946 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.668 local terms energy: -94.504224 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -293.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.886017 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.695 local terms energy: -89.739069 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -22.957 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -234.731464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731464 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.102 local terms energy: -94.248273 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -149.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.494279 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.171 local terms energy: -77.206454 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -1.875 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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -123.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294771 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -43.148 Base-Backbone interact. energy: 1.841 local terms energy: -78.463280 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -369.509914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.509914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.509914 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.111 local terms energy: -116.380279 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -342.465658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.465658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.465658 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.282 local terms energy: -111.053224 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -28.260 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -361.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.211866 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.163 local terms energy: -105.046477 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -25.340 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: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -334.546657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546657 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.374 local terms energy: -102.971515 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -21.102 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -322.775405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.775405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.775405 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -96.119 Base-Backbone interact. energy: -0.438 local terms energy: -104.301560 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -308.191154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191154 (E_RNA) where: Base-Base interactions energy: -221.741 where: short stacking energy: -85.696 Base-Backbone interact. energy: 0.330 local terms energy: -86.780420 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -20.894 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -288.610834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.610834 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -82.438 Base-Backbone interact. energy: -1.312 local terms energy: -88.444540 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -202.397412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.397412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.397412 (E_RNA) where: Base-Base interactions energy: -105.221 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.296 local terms energy: -96.879923 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -129.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.663323 (E_RNA) where: Base-Base interactions energy: -51.478 where: short stacking energy: -42.627 Base-Backbone interact. energy: 1.264 local terms energy: -79.449247 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -6.984 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -101.512263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.512263 (E_RNA) where: Base-Base interactions energy: -29.332 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.083 local terms energy: -72.097907 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -373.545442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545442 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.061 local terms energy: -127.628441 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -366.584894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584894 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.700 local terms energy: -110.064604 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.201 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -346.320661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320661 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.408 local terms energy: -104.228206 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -356.070522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.070522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.070522 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.051 local terms energy: -113.963158 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -303.581786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581786 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -73.417 Base-Backbone interact. energy: -1.407 local terms energy: -101.826213 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.817 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -298.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.402377 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -83.306 Base-Backbone interact. energy: -0.883 local terms energy: -92.598890 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -294.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.913583 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.690 local terms energy: -90.648380 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -205.428464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428464 (E_RNA) where: Base-Base interactions energy: -130.631 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.408 local terms energy: -74.389795 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -122.323029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.323029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.323029 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -52.419 Base-Backbone interact. energy: -0.229 local terms energy: -57.157072 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -109.062395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.062395 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.340 local terms energy: -56.843728 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -362.213554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213554 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -110.429 Base-Backbone interact. energy: -1.241 local terms energy: -117.169150 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -32.668 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -358.608409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.608409 (E_RNA) where: Base-Base interactions energy: -248.954 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.201 local terms energy: -109.454180 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -353.191802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.191802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.191802 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -96.218 Base-Backbone interact. energy: 0.790 local terms energy: -108.824278 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -25.885 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -310.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.227619 (E_RNA) where: Base-Base interactions energy: -214.623 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.947 local terms energy: -94.657921 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -356.771200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771200 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.112 local terms energy: -101.241968 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -28.677 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -304.208054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.208054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.208054 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -90.846 Base-Backbone interact. energy: -0.952 local terms energy: -91.674836 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -280.894285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.894285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.894285 (E_RNA) where: Base-Base interactions energy: -198.139 where: short stacking energy: -76.269 Base-Backbone interact. energy: -1.135 local terms energy: -81.619861 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -20.373 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -204.373815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.373815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.373815 (E_RNA) where: Base-Base interactions energy: -115.538 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.099 local terms energy: -88.736435 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -14.359 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -159.475772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.475772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.475772 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.274 local terms energy: -68.594243 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -1.933 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.760224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.760224 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -41.953 Base-Backbone interact. energy: -1.452 local terms energy: -76.293188 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -9.055 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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -381.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360203 (E_RNA) where: Base-Base interactions energy: -264.777 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.652 local terms energy: -115.930839 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -363.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.594050 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.960 local terms energy: -123.652846 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -353.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162459 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.545 local terms energy: -106.596106 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -323.348008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.348008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.348008 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -84.071 Base-Backbone interact. energy: -1.327 local terms energy: -96.275538 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -349.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.098258 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.285 local terms energy: -99.327261 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -303.467082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.467082 (E_RNA) where: Base-Base interactions energy: -207.268 where: short stacking energy: -83.770 Base-Backbone interact. energy: -1.424 local terms energy: -94.775309 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -16.688 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: 112 Temperature: 1.200000 Total energy: -310.932311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.932311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.932311 (E_RNA) where: Base-Base interactions energy: -210.426 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.059 local terms energy: -100.447402 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -23.593 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -188.894608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.894608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894608 (E_RNA) where: Base-Base interactions energy: -107.695 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.109 local terms energy: -81.091015 where: bonds (distance) C4'-P energy: -7.053 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -131.860695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.860695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.860695 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -45.299 Base-Backbone interact. energy: 1.818 local terms energy: -85.575445 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -117.348747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.348747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.348747 (E_RNA) where: Base-Base interactions energy: -41.636 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.440 local terms energy: -75.272676 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -376.347465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347465 (E_RNA) where: Base-Base interactions energy: -257.563 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.773 local terms energy: -118.010849 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -358.080687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.080687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.080687 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.597 local terms energy: -111.011170 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -345.597415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.597415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.597415 (E_RNA) where: Base-Base interactions energy: -245.697 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.746 local terms energy: -99.154355 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.260 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -349.592099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.592099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.592099 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.284 local terms energy: -104.146223 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -24.713 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -307.002929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.002929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002929 (E_RNA) where: Base-Base interactions energy: -211.228 where: short stacking energy: -77.693 Base-Backbone interact. energy: 1.285 local terms energy: -97.060799 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -325.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857707 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.590 local terms energy: -103.561354 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.275 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -300.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999712 (E_RNA) where: Base-Base interactions energy: -209.626 where: short stacking energy: -78.953 Base-Backbone interact. energy: 0.102 local terms energy: -91.476117 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -18.714 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -197.235371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.235371 (E_RNA) where: Base-Base interactions energy: -105.427 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.191 local terms energy: -91.616712 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -117.506400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.506400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.506400 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.233 local terms energy: -74.373205 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -123.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.338706 (E_RNA) where: Base-Base interactions energy: -52.679 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.331 local terms energy: -70.328058 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -373.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958883 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.998 local terms energy: -126.836773 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -351.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.766962 (E_RNA) where: Base-Base interactions energy: -245.565 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.578 local terms energy: -105.623118 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.200 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -360.396761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.396761 (E_RNA) where: Base-Base interactions energy: -252.145 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.734 local terms energy: -107.517932 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -322.230069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.230069 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.069 local terms energy: -104.845539 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -326.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.137535 (E_RNA) where: Base-Base interactions energy: -219.977 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.053 local terms energy: -106.107208 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -27.851 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -312.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.104657 (E_RNA) where: Base-Base interactions energy: -222.098 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.203 local terms energy: -89.802879 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -21.340 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -296.985205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.985205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.985205 (E_RNA) where: Base-Base interactions energy: -209.692 where: short stacking energy: -78.873 Base-Backbone interact. energy: -1.955 local terms energy: -85.338592 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -183.031901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.031901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.031901 (E_RNA) where: Base-Base interactions energy: -104.361 where: short stacking energy: -60.745 Base-Backbone interact. energy: 0.428 local terms energy: -79.099159 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -133.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.151174 (E_RNA) where: Base-Base interactions energy: -55.559 where: short stacking energy: -42.800 Base-Backbone interact. energy: 0.456 local terms energy: -78.047952 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -6.112 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -121.055040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055040 (E_RNA) where: Base-Base interactions energy: -55.640 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.153 local terms energy: -65.262130 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -371.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.594756 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.283 local terms energy: -126.609142 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -33.947 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -352.848488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.848488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848488 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -97.318 Base-Backbone interact. energy: -0.801 local terms energy: -103.773131 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -362.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.831409 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.132 local terms energy: -107.953616 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -337.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.766028 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.455 local terms energy: -111.122039 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.502 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -298.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.950900 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.393 local terms energy: -88.945326 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -299.903270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903270 (E_RNA) where: Base-Base interactions energy: -210.035 where: short stacking energy: -80.585 Base-Backbone interact. energy: -0.467 local terms energy: -89.401444 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -14.973 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -298.699953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699953 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.879 local terms energy: -102.310913 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -19.575 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -187.061773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.061773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.061773 (E_RNA) where: Base-Base interactions energy: -103.973 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.280 local terms energy: -82.808838 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -7.520 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -110.724272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.724272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.724272 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.203 local terms energy: -71.509257 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -123.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733900 (E_RNA) where: Base-Base interactions energy: -59.542 where: short stacking energy: -19.642 Base-Backbone interact. energy: 0.143 local terms energy: -64.334753 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -363.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787653 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.752 local terms energy: -122.047802 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.610 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -367.174065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.174065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174065 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.196 local terms energy: -107.086882 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -355.477573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477573 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.028 local terms energy: -106.320641 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -333.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.804010 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.138 local terms energy: -105.316814 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -317.018827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.018827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.018827 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.250 local terms energy: -110.432848 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -25.128 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -284.756346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756346 (E_RNA) where: Base-Base interactions energy: -190.082 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.155 local terms energy: -94.519286 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -293.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.923569 (E_RNA) where: Base-Base interactions energy: -206.508 where: short stacking energy: -77.293 Base-Backbone interact. energy: -0.357 local terms energy: -87.059029 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -198.878709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.878709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.878709 (E_RNA) where: Base-Base interactions energy: -120.784 where: short stacking energy: -69.082 Base-Backbone interact. energy: 0.647 local terms energy: -78.742024 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -128.016747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016747 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.176 local terms energy: -77.037969 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -121.473031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.473031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.473031 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.077 local terms energy: -63.514448 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -367.747729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.747729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747729 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -112.390 Base-Backbone interact. energy: -1.663 local terms energy: -125.864565 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.960 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -367.354800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.354800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.354800 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.805 local terms energy: -105.509529 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -351.738911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.738911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.738911 (E_RNA) where: Base-Base interactions energy: -243.084 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.710 local terms energy: -107.944466 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -341.868176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.868176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868176 (E_RNA) where: Base-Base interactions energy: -240.450 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.203 local terms energy: -101.215184 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -322.927728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.927728 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -82.545 Base-Backbone interact. energy: -1.268 local terms energy: -113.244745 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.189 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -291.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.664627 (E_RNA) where: Base-Base interactions energy: -189.599 where: short stacking energy: -71.011 Base-Backbone interact. energy: -2.204 local terms energy: -99.861924 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -298.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.164707 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.498 local terms energy: -89.585435 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -24.203 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -226.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621017 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.182 local terms energy: -94.790126 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -119.755886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.755886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.755886 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.435 local terms energy: -69.211886 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -5.362 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -112.821800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821800 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -28.671 Base-Backbone interact. energy: -0.238 local terms energy: -78.405091 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -372.819459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819459 (E_RNA) where: Base-Base interactions energy: -263.218 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.170 local terms energy: -109.431263 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -356.906492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.906492 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -110.335 Base-Backbone interact. energy: 0.881 local terms energy: -118.939486 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -27.130 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -347.270247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270247 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -95.024 Base-Backbone interact. energy: -1.562 local terms energy: -106.819860 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -333.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086698 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.135 local terms energy: -109.576084 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -321.585229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.585229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.585229 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -89.814 Base-Backbone interact. energy: -1.096 local terms energy: -101.091591 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -293.850406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.850406 (E_RNA) where: Base-Base interactions energy: -208.521 where: short stacking energy: -77.791 Base-Backbone interact. energy: 1.137 local terms energy: -86.466097 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -11.649 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -280.335434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.335434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.335434 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -80.485 Base-Backbone interact. energy: 1.473 local terms energy: -94.687341 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -222.715044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715044 (E_RNA) where: Base-Base interactions energy: -134.873 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.633 local terms energy: -87.209104 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -111.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.730783 (E_RNA) where: Base-Base interactions energy: -45.792 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.285 local terms energy: -65.653343 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -5.276 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -112.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.397118 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.113 local terms energy: -72.580495 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -7.864 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -380.629227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629227 (E_RNA) where: Base-Base interactions energy: -262.682 where: short stacking energy: -103.755 Base-Backbone interact. energy: -0.321 local terms energy: -117.626275 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -357.111878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111878 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.573 local terms energy: -107.981034 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -20.104 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -348.022185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022185 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.284 local terms energy: -110.217347 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -341.675681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.675681 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -99.550 Base-Backbone interact. energy: 0.428 local terms energy: -108.659806 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -299.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211676 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -80.171 Base-Backbone interact. energy: -3.222 local terms energy: -104.501412 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -276.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660536 (E_RNA) where: Base-Base interactions energy: -176.777 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.965 local terms energy: -98.918609 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -305.735900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.735900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.735900 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -85.598 Base-Backbone interact. energy: 1.496 local terms energy: -90.984428 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -191.951400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.951400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.951400 (E_RNA) where: Base-Base interactions energy: -112.542 where: short stacking energy: -63.085 Base-Backbone interact. energy: 2.279 local terms energy: -81.688472 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -12.081 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -117.230151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.230151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.230151 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -38.016 Base-Backbone interact. energy: -0.473 local terms energy: -68.567776 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -1.557 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -109.477405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.477405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477405 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -37.354 Base-Backbone interact. energy: 0.741 local terms energy: -60.258461 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: 7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -377.013370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.013370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.013370 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.172 local terms energy: -117.729529 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -363.465013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.465013 (E_RNA) where: Base-Base interactions energy: -250.404 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.768 local terms energy: -112.293401 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -344.977271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.977271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.977271 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.277 local terms energy: -116.489622 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -339.422050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.422050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.422050 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -103.636 Base-Backbone interact. energy: 0.050 local terms energy: -120.403689 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.746 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: 120 Temperature: 1.100000 Total energy: -290.792775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.792775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792775 (E_RNA) where: Base-Base interactions energy: -188.783 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.772 local terms energy: -101.238383 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -292.880725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.880725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.880725 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.233 local terms energy: -94.616397 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -15.502 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -198.828938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.828938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828938 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -66.775 Base-Backbone interact. energy: 2.277 local terms energy: -89.064030 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -281.655973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.655973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.655973 (E_RNA) where: Base-Base interactions energy: -195.725 where: short stacking energy: -69.898 Base-Backbone interact. energy: -0.707 local terms energy: -85.224246 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -146.725493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.725493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.725493 (E_RNA) where: Base-Base interactions energy: -69.475 where: short stacking energy: -46.692 Base-Backbone interact. energy: 0.458 local terms energy: -77.707970 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -118.224086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.224086 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -34.742 Base-Backbone interact. energy: -0.260 local terms energy: -60.968345 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -3.149 tors. eta vs tors. theta energy: 3.957 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -379.811474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.811474 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -107.998 Base-Backbone interact. energy: 0.691 local terms energy: -114.695261 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -26.074 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -350.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922826 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.245 local terms energy: -111.582360 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -34.227 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -357.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.804306 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.668 local terms energy: -113.797760 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -28.488 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -338.228396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228396 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -109.176 Base-Backbone interact. energy: 0.617 local terms energy: -106.098274 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -292.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394382 (E_RNA) where: Base-Base interactions energy: -189.899 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.313 local terms energy: -102.182523 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -286.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.548345 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.135 local terms energy: -92.844806 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -14.467 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -214.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.625690 (E_RNA) where: Base-Base interactions energy: -139.096 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.592 local terms energy: -74.937790 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -11.472 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -269.727355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.727355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.727355 (E_RNA) where: Base-Base interactions energy: -184.158 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.540 local terms energy: -85.029456 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -160.048618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.048618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.048618 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -56.938 Base-Backbone interact. energy: 0.006 local terms energy: -73.049925 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -110.959585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.959585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.959585 (E_RNA) where: Base-Base interactions energy: -34.011 where: short stacking energy: -34.011 Base-Backbone interact. energy: -0.235 local terms energy: -76.714111 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -2.058 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: 122 Temperature: 0.900000 Total energy: -376.596278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.596278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.596278 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.102 local terms energy: -115.916142 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -24.474 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -363.292862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292862 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -117.054 Base-Backbone interact. energy: -1.869 local terms energy: -115.076416 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -32.663 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -350.430656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.430656 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -107.412 Base-Backbone interact. energy: -0.080 local terms energy: -108.663773 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -351.477759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.477759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.477759 (E_RNA) where: Base-Base interactions energy: -247.532 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.031 local terms energy: -103.914991 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -290.716260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.716260 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.111 local terms energy: -94.171488 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -276.809368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809368 (E_RNA) where: Base-Base interactions energy: -182.720 where: short stacking energy: -70.623 Base-Backbone interact. energy: -1.002 local terms energy: -93.087806 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -15.601 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -273.005209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.005209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.005209 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.251 local terms energy: -88.739470 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -210.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.863514 (E_RNA) where: Base-Base interactions energy: -115.578 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.428 local terms energy: -94.858062 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -155.461049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.461049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.461049 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -47.712 Base-Backbone interact. energy: -1.009 local terms energy: -71.160684 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297464 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.559 local terms energy: -63.899241 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -372.699606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.699606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.699606 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.967 local terms energy: -110.454756 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -354.196856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196856 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.147 local terms energy: -101.394238 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -352.211739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.211739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.211739 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.099 local terms energy: -105.944332 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -32.192 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -348.854471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.854471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.854471 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -93.746 Base-Backbone interact. energy: -1.977 local terms energy: -111.075971 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -307.625155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.625155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625155 (E_RNA) where: Base-Base interactions energy: -208.778 where: short stacking energy: -76.888 Base-Backbone interact. energy: 0.328 local terms energy: -99.175593 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -267.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742362 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -79.057 Base-Backbone interact. energy: 0.675 local terms energy: -87.042446 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -262.785828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785828 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -76.841 Base-Backbone interact. energy: -0.069 local terms energy: -89.210688 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -191.666517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.666517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.666517 (E_RNA) where: Base-Base interactions energy: -109.268 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.285 local terms energy: -82.113605 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -163.721362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.721362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.721362 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -56.384 Base-Backbone interact. energy: -0.667 local terms energy: -80.687215 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974374 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.155 local terms energy: -75.696466 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -7.340 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: 124 Temperature: 0.900000 Total energy: -370.764443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.764443 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.170 local terms energy: -114.769215 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -357.912646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.912646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.912646 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -101.187 Base-Backbone interact. energy: -2.202 local terms energy: -119.148085 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -348.221335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.221335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.221335 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -92.316 Base-Backbone interact. energy: -1.034 local terms energy: -98.287132 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -343.760812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.760812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760812 (E_RNA) where: Base-Base interactions energy: -234.723 where: short stacking energy: -103.115 Base-Backbone interact. energy: 0.567 local terms energy: -109.604508 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -263.388481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388481 (E_RNA) where: Base-Base interactions energy: -183.718 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.457 local terms energy: -79.212796 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -284.544651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.544651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.544651 (E_RNA) where: Base-Base interactions energy: -188.392 where: short stacking energy: -70.768 Base-Backbone interact. energy: -0.923 local terms energy: -95.229311 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -215.283475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.283475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.283475 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -74.455 Base-Backbone interact. energy: 0.278 local terms energy: -81.690048 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -241.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626392 (E_RNA) where: Base-Base interactions energy: -155.693 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.162 local terms energy: -85.770434 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -147.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.119300 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -40.624 Base-Backbone interact. energy: 0.761 local terms energy: -68.807759 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -142.408259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.408259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.408259 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -34.128 Base-Backbone interact. energy: 0.475 local terms energy: -75.155009 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -375.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543704 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -100.610 Base-Backbone interact. energy: -1.062 local terms energy: -114.374146 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -356.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.078236 (E_RNA) where: Base-Base interactions energy: -250.814 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.693 local terms energy: -104.571039 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -345.374615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.374615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.374615 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.196 local terms energy: -112.081779 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -342.659625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.659625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.659625 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -102.569 Base-Backbone interact. energy: -1.323 local terms energy: -113.480989 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -282.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.187196 (E_RNA) where: Base-Base interactions energy: -188.566 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.196 local terms energy: -93.425543 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -293.176702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.176702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.176702 (E_RNA) where: Base-Base interactions energy: -187.592 where: short stacking energy: -82.184 Base-Backbone interact. energy: 0.606 local terms energy: -106.190660 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -221.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.013008 (E_RNA) where: Base-Base interactions energy: -140.093 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.582 local terms energy: -80.338488 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -251.355969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.355969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.355969 (E_RNA) where: Base-Base interactions energy: -159.273 where: short stacking energy: -66.774 Base-Backbone interact. energy: -2.932 local terms energy: -89.151377 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -107.661850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.661850 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.688 local terms energy: -56.947748 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -107.201695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201695 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -34.521 Base-Backbone interact. energy: 1.194 local terms energy: -72.814497 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -8.029 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -370.707480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.707480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.707480 (E_RNA) where: Base-Base interactions energy: -258.656 where: short stacking energy: -97.709 Base-Backbone interact. energy: -1.656 local terms energy: -110.395629 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -358.901266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901266 (E_RNA) where: Base-Base interactions energy: -252.356 where: short stacking energy: -107.703 Base-Backbone interact. energy: 0.599 local terms energy: -107.144121 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -25.416 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -364.606886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.606886 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.166 local terms energy: -116.211601 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -339.416711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.416711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.416711 (E_RNA) where: Base-Base interactions energy: -232.929 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.250 local terms energy: -106.237891 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -290.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535762 (E_RNA) where: Base-Base interactions energy: -192.905 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.987 local terms energy: -96.643914 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -21.509 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -289.234296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.234296 (E_RNA) where: Base-Base interactions energy: -196.568 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.337 local terms energy: -92.328561 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -16.869 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -249.170903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170903 (E_RNA) where: Base-Base interactions energy: -168.673 where: short stacking energy: -70.680 Base-Backbone interact. energy: -0.548 local terms energy: -79.950372 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -210.475710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.475710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.475710 (E_RNA) where: Base-Base interactions energy: -134.052 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.179 local terms energy: -76.243758 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -122.592767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.592767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.592767 (E_RNA) where: Base-Base interactions energy: -46.540 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.944 local terms energy: -75.108748 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -116.988006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.988006 (E_RNA) where: Base-Base interactions energy: -50.526 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.400 local terms energy: -66.061721 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -368.390781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390781 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.122 local terms energy: -110.691996 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -359.624147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624147 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -108.207 Base-Backbone interact. energy: 0.109 local terms energy: -114.609371 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -28.121 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -360.540593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.540593 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.575 local terms energy: -108.572678 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.906 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -321.737530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.737530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.737530 (E_RNA) where: Base-Base interactions energy: -216.148 where: short stacking energy: -89.303 Base-Backbone interact. energy: 1.089 local terms energy: -106.678879 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -276.682572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.682572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.682572 (E_RNA) where: Base-Base interactions energy: -180.669 where: short stacking energy: -90.787 Base-Backbone interact. energy: -0.092 local terms energy: -95.921700 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -297.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.368982 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.925 local terms energy: -98.673167 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.161 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -271.282459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.282459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.282459 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.622 local terms energy: -87.242320 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -126.407586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.407586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.407586 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.259 local terms energy: -74.008654 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -177.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.677482 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.254 local terms energy: -84.176044 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.086942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086942 (E_RNA) where: Base-Base interactions energy: -30.986 where: short stacking energy: -30.986 Base-Backbone interact. energy: 0.002 local terms energy: -75.103432 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -365.509598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.509598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.509598 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -97.486 Base-Backbone interact. energy: -1.123 local terms energy: -111.133859 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -352.720417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720417 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -107.994 Base-Backbone interact. energy: -0.204 local terms energy: -119.918349 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -367.528532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.528532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528532 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.242 local terms energy: -109.479967 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -325.817798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817798 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -106.577 Base-Backbone interact. energy: -1.477 local terms energy: -103.073982 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -308.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.727475 (E_RNA) where: Base-Base interactions energy: -198.952 where: short stacking energy: -86.414 Base-Backbone interact. energy: -0.096 local terms energy: -109.678860 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.582 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -272.356814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.356814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.356814 (E_RNA) where: Base-Base interactions energy: -173.824 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.582 local terms energy: -97.950555 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -281.584930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.584930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.584930 (E_RNA) where: Base-Base interactions energy: -190.243 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.766 local terms energy: -90.575667 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -13.029 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -127.016049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.016049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.016049 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -43.629 Base-Backbone interact. energy: -0.251 local terms energy: -69.735771 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -205.910136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.910136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.910136 (E_RNA) where: Base-Base interactions energy: -122.147 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.338 local terms energy: -83.424268 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -119.828643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.828643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.828643 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.547 local terms energy: -67.844625 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -4.942 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -375.280593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.280593 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.680 local terms energy: -114.821600 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.330 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -352.822633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822633 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.222 local terms energy: -113.278601 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -351.327858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.327858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.327858 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.040 local terms energy: -111.076333 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -303.383416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.383416 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.215 local terms energy: -89.488672 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -321.800439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.800439 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -99.633 Base-Backbone interact. energy: -0.037 local terms energy: -94.675344 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -290.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.699538 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -73.403 Base-Backbone interact. energy: -1.778 local terms energy: -94.995702 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -18.653 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -270.701840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701840 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.047 local terms energy: -89.736875 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -22.035 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -182.278829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.278829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.278829 (E_RNA) where: Base-Base interactions energy: -116.223 where: short stacking energy: -43.874 Base-Backbone interact. energy: 0.327 local terms energy: -66.382656 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -124.234514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.234514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.234514 (E_RNA) where: Base-Base interactions energy: -54.234 where: short stacking energy: -48.490 Base-Backbone interact. energy: -0.217 local terms energy: -69.783884 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -1.447 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -119.957728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.957728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.957728 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.326 local terms energy: -77.699710 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -5.061 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -374.676721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.676721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.676721 (E_RNA) where: Base-Base interactions energy: -265.001 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.344 local terms energy: -109.331710 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -26.665 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: 130 Temperature: 0.950000 Total energy: -355.066164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.066164 (E_RNA) where: Base-Base interactions energy: -245.423 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.096 local terms energy: -109.547120 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -27.593 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -319.899751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.899751 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.209 local terms energy: -103.110867 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -341.232525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.232525 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -102.327 Base-Backbone interact. energy: -1.733 local terms energy: -109.495361 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -306.253696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.253696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.253696 (E_RNA) where: Base-Base interactions energy: -207.876 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.196 local terms energy: -98.181613 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -310.586439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.586439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.586439 (E_RNA) where: Base-Base interactions energy: -210.534 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.272 local terms energy: -99.779694 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -23.190 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -268.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.502240 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.197 local terms energy: -97.726654 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -225.939498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.939498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939498 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -76.825 Base-Backbone interact. energy: 1.233 local terms energy: -77.604526 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -178.588847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.588847 (E_RNA) where: Base-Base interactions energy: -104.130 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.016 local terms energy: -74.442756 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -115.737969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.737969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.737969 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -31.027 Base-Backbone interact. energy: -0.417 local terms energy: -70.436035 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -368.011366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011366 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.594 local terms energy: -113.914887 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -355.121646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121646 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -101.685 Base-Backbone interact. energy: 0.172 local terms energy: -105.464250 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.196 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -330.004692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004692 (E_RNA) where: Base-Base interactions energy: -217.686 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.362 local terms energy: -111.956326 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -329.614385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.614385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.614385 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.036 local terms energy: -108.118312 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -299.262269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.262269 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.086 local terms energy: -97.596138 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -309.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009027 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.177 local terms energy: -91.524361 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -264.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.218027 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.428 local terms energy: -90.474454 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -213.907316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907316 (E_RNA) where: Base-Base interactions energy: -127.932 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.202 local terms energy: -85.773632 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -167.691260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.691260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.691260 (E_RNA) where: Base-Base interactions energy: -84.874 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.276 local terms energy: -82.541254 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -118.508065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508065 (E_RNA) where: Base-Base interactions energy: -54.145 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.222 local terms energy: -64.141487 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -364.086697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.086697 (E_RNA) where: Base-Base interactions energy: -249.421 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.342 local terms energy: -114.323828 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -24.814 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -356.391119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.391119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391119 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.153 local terms energy: -104.405258 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.941 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -345.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.141107 (E_RNA) where: Base-Base interactions energy: -240.550 where: short stacking energy: -105.823 Base-Backbone interact. energy: -1.466 local terms energy: -103.124425 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -30.148 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -318.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.931211 (E_RNA) where: Base-Base interactions energy: -211.757 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.077 local terms energy: -107.096949 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -330.506190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.506190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.506190 (E_RNA) where: Base-Base interactions energy: -223.404 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.240 local terms energy: -106.862774 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -298.520550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.520550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520550 (E_RNA) where: Base-Base interactions energy: -201.569 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.161 local terms energy: -96.790766 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -265.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.449842 (E_RNA) where: Base-Base interactions energy: -171.340 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.400 local terms energy: -93.710065 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -183.238356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.238356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.238356 (E_RNA) where: Base-Base interactions energy: -95.543 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.988 local terms energy: -86.707962 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -114.099544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.099544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.099544 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.191 local terms energy: -76.721921 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -114.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.920838 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.236 local terms energy: -67.064851 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -6.876 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -363.352816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352816 (E_RNA) where: Base-Base interactions energy: -251.693 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.469 local terms energy: -111.191103 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -345.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.185395 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.083 local terms energy: -115.502193 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -351.055763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055763 (E_RNA) where: Base-Base interactions energy: -242.669 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.388 local terms energy: -107.998285 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -327.183644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.183644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.183644 (E_RNA) where: Base-Base interactions energy: -225.169 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.026 local terms energy: -101.989072 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -310.182117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.182117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.182117 (E_RNA) where: Base-Base interactions energy: -210.348 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.318 local terms energy: -99.516038 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -20.778 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -301.189534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.189534 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -85.233 Base-Backbone interact. energy: -0.971 local terms energy: -93.124036 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -277.007824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.007824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.007824 (E_RNA) where: Base-Base interactions energy: -182.840 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.807 local terms energy: -93.361050 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -234.879739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.879739 (E_RNA) where: Base-Base interactions energy: -144.371 where: short stacking energy: -67.697 Base-Backbone interact. energy: 1.144 local terms energy: -91.653045 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -124.094986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.094986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.094986 (E_RNA) where: Base-Base interactions energy: -42.808 where: short stacking energy: -41.632 Base-Backbone interact. energy: 4.950 local terms energy: -86.236412 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -11.357 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -113.258448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.258448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.258448 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.015 local terms energy: -69.215982 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -6.884 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -356.471602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471602 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.040 local terms energy: -115.805796 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -32.065 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: 134 Temperature: 0.950000 Total energy: -361.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638599 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.489 local terms energy: -109.739866 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -27.623 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -344.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.496998 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.293 local terms energy: -108.367422 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -340.275954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.275954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275954 (E_RNA) where: Base-Base interactions energy: -243.281 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.341 local terms energy: -96.654149 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -305.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.058515 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -79.845 Base-Backbone interact. energy: -0.767 local terms energy: -97.224582 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -16.748 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -309.267386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.267386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.267386 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.470 local terms energy: -100.051782 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -254.487729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.487729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.487729 (E_RNA) where: Base-Base interactions energy: -158.982 where: short stacking energy: -73.148 Base-Backbone interact. energy: -1.299 local terms energy: -94.207194 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -257.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.250555 (E_RNA) where: Base-Base interactions energy: -161.358 where: short stacking energy: -73.065 Base-Backbone interact. energy: -0.070 local terms energy: -95.822463 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -114.066906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.066906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.066906 (E_RNA) where: Base-Base interactions energy: -52.582 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.561 local terms energy: -60.924178 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -112.064360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.064360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.064360 (E_RNA) where: Base-Base interactions energy: -40.559 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.264 local terms energy: -71.241374 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -2.970 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -355.341383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.341383 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.027 local terms energy: -119.976468 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -361.601066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.601066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.601066 (E_RNA) where: Base-Base interactions energy: -248.455 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.391 local terms energy: -112.755137 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -349.239308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.239308 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -105.228 Base-Backbone interact. energy: -1.387 local terms energy: -116.060187 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.262 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -342.012843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012843 (E_RNA) where: Base-Base interactions energy: -227.004 where: short stacking energy: -99.147 Base-Backbone interact. energy: 0.604 local terms energy: -115.612712 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -27.593 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -306.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.381612 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.571 local terms energy: -96.323128 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -15.380 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -299.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.084827 (E_RNA) where: Base-Base interactions energy: -196.606 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.673 local terms energy: -101.805715 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -20.445 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: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -214.173502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.173502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.173502 (E_RNA) where: Base-Base interactions energy: -141.691 where: short stacking energy: -60.370 Base-Backbone interact. energy: 0.071 local terms energy: -72.553281 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -8.167 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -280.223625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.223625 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.151 local terms energy: -99.170122 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.895 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: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -125.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.682648 (E_RNA) where: Base-Base interactions energy: -47.505 where: short stacking energy: -40.030 Base-Backbone interact. energy: -0.238 local terms energy: -77.939193 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -123.774077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.774077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.774077 (E_RNA) where: Base-Base interactions energy: -62.094 where: short stacking energy: -49.301 Base-Backbone interact. energy: 0.410 local terms energy: -62.089971 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -357.183126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183126 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.388 local terms energy: -121.248046 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -352.397783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.397783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.397783 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.449 local terms energy: -107.803944 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.509 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -357.089110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.089110 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -114.573 Base-Backbone interact. energy: 0.312 local terms energy: -114.173980 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -351.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.175145 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.223 local terms energy: -119.522713 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -297.652157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.652157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.652157 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.270 local terms energy: -96.666245 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.863 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -310.940356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.940356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.940356 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.395 local terms energy: -104.181154 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -276.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100279 (E_RNA) where: Base-Base interactions energy: -175.785 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.247 local terms energy: -100.069168 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.419 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -186.275385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.275385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.275385 (E_RNA) where: Base-Base interactions energy: -99.450 where: short stacking energy: -51.837 Base-Backbone interact. energy: -0.379 local terms energy: -86.446082 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.810144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.810144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.810144 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -39.739 Base-Backbone interact. energy: -0.247 local terms energy: -75.880322 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -117.780927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.780927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.780927 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -32.414 Base-Backbone interact. energy: 0.061 local terms energy: -59.731719 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -369.307319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307319 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -111.992 Base-Backbone interact. energy: 0.183 local terms energy: -124.288891 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -31.878 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -363.900130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.900130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.900130 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.120 local terms energy: -121.512437 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.668 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -341.570463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570463 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.398 local terms energy: -117.890434 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -352.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495741 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -104.683 Base-Backbone interact. energy: -0.304 local terms energy: -119.845518 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -311.530539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.530539 (E_RNA) where: Base-Base interactions energy: -205.893 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.408 local terms energy: -105.229897 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -300.605267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.605267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.605267 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.314 local terms energy: -99.222150 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -23.882 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: 137 Temperature: 1.200000 Total energy: -272.423420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.423420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.423420 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.753 local terms energy: -100.975433 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -185.119814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.119814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.119814 (E_RNA) where: Base-Base interactions energy: -106.494 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.506 local terms energy: -78.119895 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -126.158759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.158759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.158759 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -52.761 Base-Backbone interact. energy: 1.213 local terms energy: -72.882360 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: 1.077 tors. eta vs tors. theta energy: -14.978 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.875501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.875501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.875501 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -43.755 Base-Backbone interact. energy: 0.230 local terms energy: -66.683303 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -368.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.521084 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.968 local terms energy: -122.171839 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -361.910858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.910858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.910858 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.103 local terms energy: -116.496211 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -337.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624566 (E_RNA) where: Base-Base interactions energy: -227.308 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.009 local terms energy: -110.307455 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -28.280 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -337.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.065312 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -107.833 Base-Backbone interact. energy: 0.118 local terms energy: -102.059052 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -316.096909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096909 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -90.244 Base-Backbone interact. energy: -0.165 local terms energy: -103.514972 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -301.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690733 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.396 local terms energy: -96.365424 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -270.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323442 (E_RNA) where: Base-Base interactions energy: -179.780 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.092 local terms energy: -90.451917 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -20.609 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -193.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.899341 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.118 local terms energy: -83.476603 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -118.403141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.403141 (E_RNA) where: Base-Base interactions energy: -44.005 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.143 local terms energy: -74.255075 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -124.228923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.228923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.228923 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.452 local terms energy: -77.794602 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -371.031562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.031562 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -97.671 Base-Backbone interact. energy: -1.439 local terms energy: -116.581405 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -355.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.877038 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.858 local terms energy: -113.894273 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -348.713523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.713523 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.811 local terms energy: -110.934862 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -334.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.871796 (E_RNA) where: Base-Base interactions energy: -227.575 where: short stacking energy: -91.349 Base-Backbone interact. energy: -0.373 local terms energy: -106.923866 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -292.562673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.562673 (E_RNA) where: Base-Base interactions energy: -183.974 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.519 local terms energy: -108.069792 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -306.020412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.020412 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.634 local terms energy: -95.695009 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -274.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.473016 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.444 local terms energy: -92.563810 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -209.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090614 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.166 local terms energy: -85.428814 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -134.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.807334 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -49.576 Base-Backbone interact. energy: -0.383 local terms energy: -70.609826 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -115.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.182480 (E_RNA) where: Base-Base interactions energy: -54.872 where: short stacking energy: -49.374 Base-Backbone interact. energy: 1.300 local terms energy: -61.610134 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -360.487535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.487535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487535 (E_RNA) where: Base-Base interactions energy: -241.452 where: short stacking energy: -113.926 Base-Backbone interact. energy: -1.521 local terms energy: -117.514940 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -367.464754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.464754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464754 (E_RNA) where: Base-Base interactions energy: -245.560 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.723 local terms energy: -121.181397 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -344.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.832156 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -97.440 Base-Backbone interact. energy: 5.656 local terms energy: -111.095819 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -346.742908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.742908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.742908 (E_RNA) where: Base-Base interactions energy: -241.814 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.716 local terms energy: -104.212720 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.117 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -306.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.705533 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.983 local terms energy: -103.982503 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -303.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.435067 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -79.588 Base-Backbone interact. energy: -2.065 local terms energy: -90.050240 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -265.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.387145 (E_RNA) where: Base-Base interactions energy: -165.836 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.759 local terms energy: -98.792653 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -20.201 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -196.567323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.567323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.567323 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.527 local terms energy: -82.078846 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -132.404337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.404337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.404337 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -45.735 Base-Backbone interact. energy: -0.171 local terms energy: -79.900730 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -6.776 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -114.827149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.827149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.827149 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.102 local terms energy: -73.516854 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -4.787 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -351.787395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787395 (E_RNA) where: Base-Base interactions energy: -233.857 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.339 local terms energy: -117.590867 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -350.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.757740 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -101.028 Base-Backbone interact. energy: -1.865 local terms energy: -117.776805 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -351.517074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.517074 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -94.472 Base-Backbone interact. energy: -1.149 local terms energy: -109.524995 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.599 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -346.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.148682 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.446 local terms energy: -116.505511 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -315.119471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.119471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119471 (E_RNA) where: Base-Base interactions energy: -205.487 where: short stacking energy: -79.499 Base-Backbone interact. energy: -1.016 local terms energy: -108.616293 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -273.501454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.501454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.501454 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.035 local terms energy: -105.324711 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -308.006906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.006906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.006906 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -79.450 Base-Backbone interact. energy: 0.944 local terms energy: -100.795326 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -197.141127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.141127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141127 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.775 local terms energy: -75.339776 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -132.942546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.942546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.942546 (E_RNA) where: Base-Base interactions energy: -55.337 where: short stacking energy: -39.378 Base-Backbone interact. energy: 0.351 local terms energy: -77.956027 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -121.546881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.546881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.546881 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.257 local terms energy: -80.876220 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -7.053 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -366.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015777 (E_RNA) where: Base-Base interactions energy: -248.311 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.619 local terms energy: -117.086537 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -32.368 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -338.753656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.753656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.753656 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.250 local terms energy: -114.778713 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -346.487269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.487269 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -107.623 Base-Backbone interact. energy: -1.046 local terms energy: -110.423775 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -353.972478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.972478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.972478 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.488 local terms energy: -112.836197 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -289.519097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.519097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.519097 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.110 local terms energy: -106.590694 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -29.190 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -276.275721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.275721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275721 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -68.942 Base-Backbone interact. energy: -1.061 local terms energy: -91.428490 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -284.024580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.024580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.024580 (E_RNA) where: Base-Base interactions energy: -191.054 where: short stacking energy: -70.636 Base-Backbone interact. energy: 0.334 local terms energy: -93.304426 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -190.397818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.397818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.397818 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -58.121 Base-Backbone interact. energy: 0.006 local terms energy: -78.924284 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -10.028 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -143.548556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.548556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.548556 (E_RNA) where: Base-Base interactions energy: -72.630 where: short stacking energy: -46.806 Base-Backbone interact. energy: 1.980 local terms energy: -72.898837 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.796295 (E_RNA) where: Base-Base interactions energy: -39.864 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.134 local terms energy: -74.798357 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -361.416335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.416335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416335 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -112.212 Base-Backbone interact. energy: -1.036 local terms energy: -121.209576 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -355.080198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.080198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.080198 (E_RNA) where: Base-Base interactions energy: -237.296 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.263 local terms energy: -117.521143 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -345.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.018307 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -114.453 Base-Backbone interact. energy: 0.040 local terms energy: -111.179016 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -345.010634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.010634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010634 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.233 local terms energy: -103.620662 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -292.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.891907 (E_RNA) where: Base-Base interactions energy: -188.246 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.730 local terms energy: -103.915669 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -25.882 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -300.031593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.031593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.031593 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.577 local terms energy: -90.546646 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -19.118 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -288.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.167412 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.136 local terms energy: -91.822764 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -203.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.775806 (E_RNA) where: Base-Base interactions energy: -115.476 where: short stacking energy: -74.055 Base-Backbone interact. energy: 0.571 local terms energy: -88.870205 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -139.192134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.192134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.192134 (E_RNA) where: Base-Base interactions energy: -55.125 where: short stacking energy: -37.294 Base-Backbone interact. energy: 0.825 local terms energy: -84.892729 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.206995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.206995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.206995 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -32.178 Base-Backbone interact. energy: 0.229 local terms energy: -65.446296 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -15.528 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -356.056455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.056455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.056455 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.180 local terms energy: -117.715326 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -27.975 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -355.386595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.386595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.386595 (E_RNA) where: Base-Base interactions energy: -243.724 where: short stacking energy: -108.494 Base-Backbone interact. energy: -2.300 local terms energy: -109.362405 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -31.772 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -354.658609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658609 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.363 local terms energy: -105.139243 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -341.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.974781 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.006 local terms energy: -109.402180 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -298.761818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.761818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.761818 (E_RNA) where: Base-Base interactions energy: -208.931 where: short stacking energy: -75.555 Base-Backbone interact. energy: 1.444 local terms energy: -91.275386 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -15.916 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -270.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.261353 (E_RNA) where: Base-Base interactions energy: -167.622 where: short stacking energy: -90.311 Base-Backbone interact. energy: -1.108 local terms energy: -101.531255 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -29.092 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -285.085219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.085219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.085219 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -77.359 Base-Backbone interact. energy: -1.547 local terms energy: -94.768491 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -181.252247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.252247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.252247 (E_RNA) where: Base-Base interactions energy: -110.258 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.330 local terms energy: -70.665020 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -127.141450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.141450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.141450 (E_RNA) where: Base-Base interactions energy: -53.937 where: short stacking energy: -46.258 Base-Backbone interact. energy: 1.272 local terms energy: -74.476053 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -121.478768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.478768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.478768 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.149 local terms energy: -73.767250 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -4.139 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -352.900087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.900087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.900087 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.226 local terms energy: -121.155410 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -360.595040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595040 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.172 local terms energy: -107.411403 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -345.719163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.719163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.719163 (E_RNA) where: Base-Base interactions energy: -234.495 where: short stacking energy: -102.352 Base-Backbone interact. energy: -1.126 local terms energy: -110.097658 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.832 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -328.644504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.644504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.644504 (E_RNA) where: Base-Base interactions energy: -223.630 where: short stacking energy: -107.760 Base-Backbone interact. energy: -0.101 local terms energy: -104.913731 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -294.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.250041 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.217 local terms energy: -92.631058 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -18.458 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -285.395282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395282 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.108 local terms energy: -86.808942 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -19.429 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -253.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.879185 (E_RNA) where: Base-Base interactions energy: -161.573 where: short stacking energy: -76.996 Base-Backbone interact. energy: 1.753 local terms energy: -94.059263 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -197.614488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.614488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.614488 (E_RNA) where: Base-Base interactions energy: -118.345 where: short stacking energy: -53.138 Base-Backbone interact. energy: 1.342 local terms energy: -80.612038 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -121.572549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572549 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.222 local terms energy: -77.887689 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -111.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932822 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.611 local terms energy: -74.619997 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -3.986 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: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -366.462659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462659 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.751 local terms energy: -111.198030 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -357.602715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.602715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602715 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.187 local terms energy: -116.250593 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -327.552449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.552449 (E_RNA) where: Base-Base interactions energy: -224.398 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.917 local terms energy: -102.237622 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -333.162507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.162507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.162507 (E_RNA) where: Base-Base interactions energy: -220.520 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.789 local terms energy: -111.853298 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -326.155546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155546 (E_RNA) where: Base-Base interactions energy: -219.620 where: short stacking energy: -81.590 Base-Backbone interact. energy: -0.375 local terms energy: -106.160290 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -22.032 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -266.406799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.406799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.406799 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.106 local terms energy: -92.352350 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -15.762 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -271.890161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.890161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890161 (E_RNA) where: Base-Base interactions energy: -183.329 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.049 local terms energy: -88.511711 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -183.649773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.649773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.649773 (E_RNA) where: Base-Base interactions energy: -115.640 where: short stacking energy: -67.993 Base-Backbone interact. energy: 0.216 local terms energy: -68.225360 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -128.945274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.945274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.945274 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.270 local terms energy: -63.155528 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -116.785243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.785243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.785243 (E_RNA) where: Base-Base interactions energy: -39.963 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.528 local terms energy: -76.294127 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -364.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100050 (E_RNA) where: Base-Base interactions energy: -258.360 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.564 local terms energy: -105.176672 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -355.721436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.721436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.721436 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.443 local terms energy: -113.937072 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -26.631 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -334.163633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.163633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163633 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -105.174 Base-Backbone interact. energy: -0.129 local terms energy: -110.803527 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.312 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -337.161893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.161893 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -87.704 Base-Backbone interact. energy: -1.057 local terms energy: -101.215871 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -323.979192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979192 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -86.223 Base-Backbone interact. energy: 0.429 local terms energy: -104.775878 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -280.376627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.376627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.376627 (E_RNA) where: Base-Base interactions energy: -183.006 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.389 local terms energy: -96.980681 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -15.795 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -269.679035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.679035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679035 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -86.396 Base-Backbone interact. energy: -0.072 local terms energy: -93.094855 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.422 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -207.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.580241 (E_RNA) where: Base-Base interactions energy: -132.745 where: short stacking energy: -62.121 Base-Backbone interact. energy: 0.337 local terms energy: -75.172571 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -137.703566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.703566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.703566 (E_RNA) where: Base-Base interactions energy: -65.359 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.853 local terms energy: -71.491515 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -114.026659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.026659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.026659 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.322 local terms energy: -73.733026 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -356.316591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.316591 (E_RNA) where: Base-Base interactions energy: -235.917 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.092 local terms energy: -120.307515 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -367.585865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585865 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.201 local terms energy: -107.629803 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -329.703874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.703874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703874 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.483 local terms energy: -103.307691 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -336.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.440713 (E_RNA) where: Base-Base interactions energy: -230.600 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.118 local terms energy: -105.723092 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -335.699260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.699260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.699260 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.302 local terms energy: -103.096425 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -291.519579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519579 (E_RNA) where: Base-Base interactions energy: -199.766 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.203 local terms energy: -91.550684 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -17.178 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -306.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.039583 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -88.797 Base-Backbone interact. energy: -1.223 local terms energy: -101.990262 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -211.618246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.618246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.618246 (E_RNA) where: Base-Base interactions energy: -113.276 where: short stacking energy: -64.203 Base-Backbone interact. energy: 0.274 local terms energy: -98.616665 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -102.260002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.260002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260002 (E_RNA) where: Base-Base interactions energy: -37.328 where: short stacking energy: -27.997 Base-Backbone interact. energy: 2.439 local terms energy: -67.371129 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -11.751 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -112.713276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.713276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.713276 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -42.340 Base-Backbone interact. energy: 0.511 local terms energy: -69.456804 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -362.620072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.620072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.620072 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -115.375 Base-Backbone interact. energy: 1.349 local terms energy: -121.070583 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.793 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -340.887897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887897 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.574 local terms energy: -105.311806 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -351.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597815 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.257 local terms energy: -106.305519 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -341.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199258 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.062 local terms energy: -110.476785 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -333.585890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585890 (E_RNA) where: Base-Base interactions energy: -227.277 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.137 local terms energy: -106.171466 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -317.691465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.691465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.691465 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -93.413 Base-Backbone interact. energy: -1.037 local terms energy: -104.020821 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -275.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.702490 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -84.510 Base-Backbone interact. energy: 2.933 local terms energy: -81.932929 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -130.375113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.375113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.375113 (E_RNA) where: Base-Base interactions energy: -41.523 where: short stacking energy: -39.884 Base-Backbone interact. energy: -1.787 local terms energy: -87.065306 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -175.086914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.086914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.086914 (E_RNA) where: Base-Base interactions energy: -95.984 where: short stacking energy: -35.910 Base-Backbone interact. energy: 0.643 local terms energy: -79.746088 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -128.400847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.400847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.400847 (E_RNA) where: Base-Base interactions energy: -56.848 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.249 local terms energy: -71.303351 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.347 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -350.930314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.930314 (E_RNA) where: Base-Base interactions energy: -235.784 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.472 local terms energy: -114.674079 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -330.138703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.138703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.138703 (E_RNA) where: Base-Base interactions energy: -212.768 where: short stacking energy: -102.791 Base-Backbone interact. energy: 0.295 local terms energy: -117.665168 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -355.670440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.670440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.670440 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.587 local terms energy: -120.841862 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -346.899467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899467 (E_RNA) where: Base-Base interactions energy: -249.224 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.188 local terms energy: -97.486918 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -334.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048600 (E_RNA) where: Base-Base interactions energy: -221.751 where: short stacking energy: -100.010 Base-Backbone interact. energy: -1.116 local terms energy: -111.181427 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.615 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -314.071011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.071011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.071011 (E_RNA) where: Base-Base interactions energy: -211.715 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.396 local terms energy: -101.959959 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -25.648 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -262.926568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.926568 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -83.149 Base-Backbone interact. energy: 0.780 local terms energy: -94.646345 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -20.010 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -133.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.747537 (E_RNA) where: Base-Base interactions energy: -52.481 where: short stacking energy: -43.890 Base-Backbone interact. energy: 0.249 local terms energy: -81.515193 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -187.373803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.373803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.373803 (E_RNA) where: Base-Base interactions energy: -113.172 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.565 local terms energy: -73.637441 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -120.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.857091 (E_RNA) where: Base-Base interactions energy: -55.195 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.185 local terms energy: -65.477583 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -363.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.137579 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.681 local terms energy: -105.071856 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -359.483384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483384 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.233 local terms energy: -120.370273 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -312.737424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.737424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.737424 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.144 local terms energy: -96.471081 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -339.854480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.854480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.854480 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -98.326 Base-Backbone interact. energy: -0.241 local terms energy: -101.313268 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.462 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -330.298259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298259 (E_RNA) where: Base-Base interactions energy: -222.500 where: short stacking energy: -101.065 Base-Backbone interact. energy: 0.183 local terms energy: -107.981138 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -315.633802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.633802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.633802 (E_RNA) where: Base-Base interactions energy: -216.031 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.638 local terms energy: -98.964802 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -269.076270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076270 (E_RNA) where: Base-Base interactions energy: -191.361 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.568 local terms energy: -77.147290 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -204.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.572812 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.236 local terms energy: -81.428652 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -122.716675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.716675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.716675 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -41.506 Base-Backbone interact. energy: 2.612 local terms energy: -83.822326 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -2.480 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -109.162541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.162541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.162541 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.024 local terms energy: -65.054282 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -8.786 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -371.727549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.727549 (E_RNA) where: Base-Base interactions energy: -253.445 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.402 local terms energy: -118.684707 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -30.599 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -348.835118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.835118 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.267 local terms energy: -97.930143 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -359.331182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331182 (E_RNA) where: Base-Base interactions energy: -250.819 where: short stacking energy: -96.338 Base-Backbone interact. energy: 0.024 local terms energy: -108.535888 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -323.047701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.047701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.047701 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.286 local terms energy: -107.131389 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -329.117789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.117789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.117789 (E_RNA) where: Base-Base interactions energy: -222.187 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.769 local terms energy: -106.161940 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -328.508919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.508919 (E_RNA) where: Base-Base interactions energy: -222.559 where: short stacking energy: -94.567 Base-Backbone interact. energy: 0.420 local terms energy: -106.370213 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -27.668 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -277.001813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.001813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.001813 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.302 local terms energy: -88.325740 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -16.741 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -203.318141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.318141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.318141 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.070 local terms energy: -93.358494 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -133.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.218680 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.368 local terms energy: -76.623154 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -104.853442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.853442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.853442 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.069 local terms energy: -67.534387 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -0.729 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -363.706833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.706833 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -111.715 Base-Backbone interact. energy: -1.674 local terms energy: -119.376925 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -361.018441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.018441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018441 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.187 local terms energy: -115.067621 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -349.115689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.115689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.115689 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -99.805 Base-Backbone interact. energy: 0.435 local terms energy: -107.686212 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.856 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -343.117901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.117901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117901 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -92.941 Base-Backbone interact. energy: -1.464 local terms energy: -112.900143 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -296.774023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.774023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.774023 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.038 local terms energy: -93.905179 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -336.818764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.818764 (E_RNA) where: Base-Base interactions energy: -228.881 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.234 local terms energy: -107.703098 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -285.808597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.808597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.808597 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.512 local terms energy: -89.495675 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -14.997 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -196.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.797713 (E_RNA) where: Base-Base interactions energy: -112.641 where: short stacking energy: -58.508 Base-Backbone interact. energy: -1.070 local terms energy: -83.087533 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -11.645 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.285863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.285863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.285863 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.207 local terms energy: -78.309783 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -10.762 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: 153 Temperature: 1.350000 Total energy: -141.094535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.094535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.094535 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -49.882 Base-Backbone interact. energy: 0.178 local terms energy: -78.908505 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -361.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.800500 (E_RNA) where: Base-Base interactions energy: -246.654 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.033 local terms energy: -115.113451 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -357.504698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.504698 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -114.472 Base-Backbone interact. energy: 0.002 local terms energy: -123.074707 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -30.557 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -341.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149929 (E_RNA) where: Base-Base interactions energy: -240.012 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.554 local terms energy: -100.584417 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -21.046 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -328.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030593 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.183 local terms energy: -114.671576 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -29.209 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -322.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.118502 (E_RNA) where: Base-Base interactions energy: -214.203 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.201 local terms energy: -107.714403 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -22.654 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -290.219134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.219134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.219134 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.318 local terms energy: -105.466230 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -276.662301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662301 (E_RNA) where: Base-Base interactions energy: -189.608 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.264 local terms energy: -86.790394 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -17.786 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -200.511696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.511696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.511696 (E_RNA) where: Base-Base interactions energy: -115.671 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.406 local terms energy: -84.434070 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -130.330230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.330230 (E_RNA) where: Base-Base interactions energy: -48.449 where: short stacking energy: -45.183 Base-Backbone interact. energy: -0.141 local terms energy: -81.740561 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -107.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.420998 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -23.041 Base-Backbone interact. energy: -0.521 local terms energy: -63.462366 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: 7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -372.667458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667458 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.459 local terms energy: -123.683618 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -27.741 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -356.858102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.858102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.858102 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.257 local terms energy: -120.374095 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -348.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870908 (E_RNA) where: Base-Base interactions energy: -237.216 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.696 local terms energy: -110.958710 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -339.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.617303 (E_RNA) where: Base-Base interactions energy: -230.340 where: short stacking energy: -107.648 Base-Backbone interact. energy: 0.588 local terms energy: -109.866156 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -28.094 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -314.695798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.695798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.695798 (E_RNA) where: Base-Base interactions energy: -210.501 where: short stacking energy: -97.440 Base-Backbone interact. energy: -0.706 local terms energy: -103.488974 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -27.655 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -292.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.629934 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -85.808 Base-Backbone interact. energy: 0.774 local terms energy: -93.317305 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -14.340 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: 155 Temperature: 1.200000 Total energy: -292.269411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.269411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.269411 (E_RNA) where: Base-Base interactions energy: -183.342 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.093 local terms energy: -108.834692 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -24.207 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -232.737213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.737213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737213 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.372 local terms energy: -101.030008 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -19.247 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -117.049481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049481 (E_RNA) where: Base-Base interactions energy: -54.376 where: short stacking energy: -41.081 Base-Backbone interact. energy: 0.540 local terms energy: -63.213514 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -132.697909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.697909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.697909 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.073 local terms energy: -76.088930 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -366.908887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.908887 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.528 local terms energy: -120.292885 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -355.388462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.388462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.388462 (E_RNA) where: Base-Base interactions energy: -241.244 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.266 local terms energy: -113.878788 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -347.438846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.438846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438846 (E_RNA) where: Base-Base interactions energy: -232.948 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.073 local terms energy: -114.418353 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -29.204 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -331.229743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.229743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229743 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.117 local terms energy: -102.543114 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -14.464 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -326.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941755 (E_RNA) where: Base-Base interactions energy: -229.525 where: short stacking energy: -105.653 Base-Backbone interact. energy: 3.177 local terms energy: -100.594159 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -23.333 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: 156 Temperature: 1.150000 Total energy: -290.599647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.599647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.599647 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.533 local terms energy: -99.011583 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -16.267 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -233.362376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.362376 (E_RNA) where: Base-Base interactions energy: -150.498 where: short stacking energy: -68.514 Base-Backbone interact. energy: 0.106 local terms energy: -82.970779 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -258.127319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.127319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.127319 (E_RNA) where: Base-Base interactions energy: -168.094 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.283 local terms energy: -89.750409 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -114.739198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.739198 (E_RNA) where: Base-Base interactions energy: -44.658 where: short stacking energy: -37.894 Base-Backbone interact. energy: 3.595 local terms energy: -73.676417 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -1.939 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -146.286064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.286064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.286064 (E_RNA) where: Base-Base interactions energy: -61.309 where: short stacking energy: -30.187 Base-Backbone interact. energy: 0.176 local terms energy: -85.152832 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -368.437725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.437725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.437725 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -121.168 Base-Backbone interact. energy: 0.411 local terms energy: -122.120360 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.447 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -359.314916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314916 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -99.227 Base-Backbone interact. energy: 1.069 local terms energy: -111.505633 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -344.105767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.105767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.105767 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.231 local terms energy: -118.140375 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -329.896168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.896168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896168 (E_RNA) where: Base-Base interactions energy: -219.582 where: short stacking energy: -101.003 Base-Backbone interact. energy: -1.581 local terms energy: -108.732459 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -314.916961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916961 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -78.003 Base-Backbone interact. energy: -1.281 local terms energy: -96.870025 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.923 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -280.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.926348 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -83.353 Base-Backbone interact. energy: 0.390 local terms energy: -94.290147 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -216.993867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.993867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993867 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -58.906 Base-Backbone interact. energy: -0.693 local terms energy: -72.586880 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -9.171 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -250.448103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.448103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448103 (E_RNA) where: Base-Base interactions energy: -168.907 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.243 local terms energy: -81.298663 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -119.867091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.867091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.867091 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.206 local terms energy: -76.893892 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -141.431353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.431353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.431353 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.540 local terms energy: -69.142109 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -363.573836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.573836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573836 (E_RNA) where: Base-Base interactions energy: -248.386 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.713 local terms energy: -114.474982 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -26.310 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -355.946998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946998 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.949 local terms energy: -118.946399 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -333.784357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.784357 (E_RNA) where: Base-Base interactions energy: -215.766 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.092 local terms energy: -117.926286 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -346.446749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.446749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.446749 (E_RNA) where: Base-Base interactions energy: -230.632 where: short stacking energy: -108.758 Base-Backbone interact. energy: 0.033 local terms energy: -115.847413 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -283.514321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.514321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.514321 (E_RNA) where: Base-Base interactions energy: -193.213 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.101 local terms energy: -90.200448 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -287.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.366444 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.085 local terms energy: -95.686546 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -264.095199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095199 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.716 local terms energy: -89.586123 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -189.783822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.783822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.783822 (E_RNA) where: Base-Base interactions energy: -105.575 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.037 local terms energy: -84.171531 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -124.923620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.923620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.923620 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.343 local terms energy: -70.941243 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -126.802581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.802581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.802581 (E_RNA) where: Base-Base interactions energy: -39.756 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.698 local terms energy: -86.348304 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -3.814 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -364.341657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.341657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341657 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.441 local terms energy: -113.565642 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -25.943 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -337.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531856 (E_RNA) where: Base-Base interactions energy: -225.544 where: short stacking energy: -98.855 Base-Backbone interact. energy: 1.642 local terms energy: -113.629464 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -341.203117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.203117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.203117 (E_RNA) where: Base-Base interactions energy: -236.187 where: short stacking energy: -111.032 Base-Backbone interact. energy: 2.215 local terms energy: -107.231384 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -27.941 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -334.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013231 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.132 local terms energy: -109.143980 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -313.666520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666520 (E_RNA) where: Base-Base interactions energy: -224.382 where: short stacking energy: -88.077 Base-Backbone interact. energy: 7.079 local terms energy: -96.363734 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -282.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945722 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.729 local terms energy: -102.655619 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -276.627596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627596 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.149 local terms energy: -96.884450 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -200.380342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.380342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.380342 (E_RNA) where: Base-Base interactions energy: -109.932 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.182 local terms energy: -90.266429 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -186.226766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.226766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.226766 (E_RNA) where: Base-Base interactions energy: -103.858 where: short stacking energy: -52.315 Base-Backbone interact. energy: -1.565 local terms energy: -80.803364 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -109.993835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.993835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.993835 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -46.205 Base-Backbone interact. energy: 0.851 local terms energy: -61.774849 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -361.237137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.237137 (E_RNA) where: Base-Base interactions energy: -245.895 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.334 local terms energy: -115.007976 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -338.854199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.854199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.854199 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.777 local terms energy: -106.407448 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -23.164 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -343.629456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.629456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629456 (E_RNA) where: Base-Base interactions energy: -231.390 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.034 local terms energy: -112.206159 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -348.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.506850 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -113.778 Base-Backbone interact. energy: -1.269 local terms energy: -109.414996 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -32.209 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -328.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.626522 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -92.254 Base-Backbone interact. energy: 3.620 local terms energy: -99.637994 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -21.748 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -282.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.308967 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -83.114 Base-Backbone interact. energy: -0.114 local terms energy: -101.100432 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -284.107571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107571 (E_RNA) where: Base-Base interactions energy: -171.699 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.570 local terms energy: -111.838557 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -179.461105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.461105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.461105 (E_RNA) where: Base-Base interactions energy: -94.121 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.329 local terms energy: -85.011098 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -12.396 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -154.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.945129 (E_RNA) where: Base-Base interactions energy: -82.167 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.263 local terms energy: -72.515547 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -112.208773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.208773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.208773 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.482 local terms energy: -74.778056 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 0.015 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -361.960802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.960802 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.437 local terms energy: -122.383926 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -29.096 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -356.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061249 (E_RNA) where: Base-Base interactions energy: -233.007 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.204 local terms energy: -122.849950 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -333.691881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.691881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.691881 (E_RNA) where: Base-Base interactions energy: -218.252 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.661 local terms energy: -114.778672 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -354.194721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194721 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -118.694 Base-Backbone interact. energy: 1.529 local terms energy: -117.352324 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -32.194 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -313.584082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.584082 (E_RNA) where: Base-Base interactions energy: -210.568 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.392 local terms energy: -102.623832 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -293.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545709 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.507 local terms energy: -86.151867 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -26.206 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: 161 Temperature: 1.200000 Total energy: -267.768912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768912 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -86.091 Base-Backbone interact. energy: 1.394 local terms energy: -89.445916 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -7.847 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -203.746635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746635 (E_RNA) where: Base-Base interactions energy: -134.141 where: short stacking energy: -39.254 Base-Backbone interact. energy: 0.591 local terms energy: -70.197081 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -187.390911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390911 (E_RNA) where: Base-Base interactions energy: -117.485 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.348 local terms energy: -69.558597 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -118.234380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.234380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.234380 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.182 local terms energy: -69.988432 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -354.704850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704850 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.442 local terms energy: -111.368240 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -367.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.499161 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.095 local terms energy: -120.651988 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -353.228779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.228779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.228779 (E_RNA) where: Base-Base interactions energy: -234.698 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.671 local terms energy: -117.859716 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -332.090411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.090411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.090411 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -99.961 Base-Backbone interact. energy: -1.164 local terms energy: -108.074558 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -318.553456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.553456 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.370 local terms energy: -105.982756 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -300.011848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.011848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.011848 (E_RNA) where: Base-Base interactions energy: -201.690 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.811 local terms energy: -97.510761 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -20.510 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -265.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168357 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.339 local terms energy: -88.711661 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -17.164 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -255.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448928 (E_RNA) where: Base-Base interactions energy: -163.060 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.264 local terms energy: -92.125216 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -15.444 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -184.829616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.829616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.829616 (E_RNA) where: Base-Base interactions energy: -107.976 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.294 local terms energy: -76.559703 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -118.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555879 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.142 local terms energy: -71.650733 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -355.674040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.674040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.674040 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.522 local terms energy: -113.945541 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -369.826766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826766 (E_RNA) where: Base-Base interactions energy: -250.989 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.138 local terms energy: -118.699667 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -356.734869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.734869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.734869 (E_RNA) where: Base-Base interactions energy: -243.788 where: short stacking energy: -110.713 Base-Backbone interact. energy: -1.017 local terms energy: -111.930469 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -30.266 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -314.480954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.480954 (E_RNA) where: Base-Base interactions energy: -211.291 where: short stacking energy: -80.189 Base-Backbone interact. energy: -0.617 local terms energy: -102.572665 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -321.437327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.437327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.437327 (E_RNA) where: Base-Base interactions energy: -228.724 where: short stacking energy: -96.545 Base-Backbone interact. energy: 0.646 local terms energy: -93.359087 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -280.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.327180 (E_RNA) where: Base-Base interactions energy: -187.267 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.243 local terms energy: -92.816666 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -18.925 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -293.861524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.861524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.861524 (E_RNA) where: Base-Base interactions energy: -196.628 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.411 local terms energy: -96.822622 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -268.443147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443147 (E_RNA) where: Base-Base interactions energy: -167.654 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.612 local terms energy: -100.176523 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.210 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -178.892276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892276 (E_RNA) where: Base-Base interactions energy: -108.506 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.814 local terms energy: -69.572385 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -7.058 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -118.752047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752047 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.007 local terms energy: -72.059876 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -375.479114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479114 (E_RNA) where: Base-Base interactions energy: -259.849 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.215 local terms energy: -115.415227 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -29.870 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -348.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.154171 (E_RNA) where: Base-Base interactions energy: -235.994 where: short stacking energy: -102.444 Base-Backbone interact. energy: 0.039 local terms energy: -112.199376 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -27.537 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -338.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.357623 (E_RNA) where: Base-Base interactions energy: -220.914 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.019 local terms energy: -117.425093 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -313.244919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.244919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.244919 (E_RNA) where: Base-Base interactions energy: -217.050 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.456 local terms energy: -95.739451 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -16.720 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -326.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142714 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -103.844 Base-Backbone interact. energy: 0.338 local terms energy: -99.218068 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -28.264 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -276.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310906 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -90.196 Base-Backbone interact. energy: 0.385 local terms energy: -86.097506 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -286.718119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.718119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.718119 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.367 local terms energy: -88.813822 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -249.866363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866363 (E_RNA) where: Base-Base interactions energy: -163.447 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.552 local terms energy: -85.867069 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -13.480 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -185.680860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680860 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -55.405 Base-Backbone interact. energy: -0.214 local terms energy: -80.585964 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.248 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -109.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.058231 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -35.848 Base-Backbone interact. energy: -0.631 local terms energy: -72.579080 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -2.317 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -361.721213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.721213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.721213 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.227 local terms energy: -114.011396 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -22.838 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -354.930896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930896 (E_RNA) where: Base-Base interactions energy: -236.780 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.334 local terms energy: -117.817243 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -30.875 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -339.259058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.259058 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -102.383 Base-Backbone interact. energy: 1.375 local terms energy: -116.226372 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -327.313875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313875 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.397 local terms energy: -102.746497 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -25.098 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -309.577242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577242 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -83.042 Base-Backbone interact. energy: -1.088 local terms energy: -90.158660 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -313.384882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.384882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.384882 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.423 local terms energy: -97.354123 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -276.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.807071 (E_RNA) where: Base-Base interactions energy: -181.529 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.840 local terms energy: -94.437560 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -253.763441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.763441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.763441 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -69.018 Base-Backbone interact. energy: 0.903 local terms energy: -79.894570 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -197.029694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.029694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.029694 (E_RNA) where: Base-Base interactions energy: -124.776 where: short stacking energy: -55.778 Base-Backbone interact. energy: -0.367 local terms energy: -71.886733 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -111.933348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.933348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.933348 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -48.474 Base-Backbone interact. energy: -0.167 local terms energy: -57.903285 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: 1.762 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -370.557806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.557806 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.600 local terms energy: -110.560232 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -352.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.997019 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.199 local terms energy: -120.541110 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -30.670 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -346.347550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.347550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.347550 (E_RNA) where: Base-Base interactions energy: -226.913 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.671 local terms energy: -118.763066 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -342.351510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.351510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.351510 (E_RNA) where: Base-Base interactions energy: -223.750 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.328 local terms energy: -118.273325 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -26.373 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -308.830698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.830698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.830698 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -80.053 Base-Backbone interact. energy: 0.236 local terms energy: -89.200940 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -15.024 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -325.239766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.239766 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -95.722 Base-Backbone interact. energy: 1.053 local terms energy: -112.892948 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -26.743 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -280.077408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.077408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.077408 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.567 local terms energy: -92.561247 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -19.062 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -264.119301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119301 (E_RNA) where: Base-Base interactions energy: -181.924 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.894 local terms energy: -81.301496 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -15.613 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -229.613654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.613654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.613654 (E_RNA) where: Base-Base interactions energy: -149.309 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.632 local terms energy: -79.672431 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -18.525 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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -120.071457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.071457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.071457 (E_RNA) where: Base-Base interactions energy: -41.906 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.029 local terms energy: -78.136120 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -362.999044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999044 (E_RNA) where: Base-Base interactions energy: -248.672 where: short stacking energy: -94.962 Base-Backbone interact. energy: -1.102 local terms energy: -113.225996 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -348.189672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.189672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.189672 (E_RNA) where: Base-Base interactions energy: -230.533 where: short stacking energy: -102.560 Base-Backbone interact. energy: -5.181 local terms energy: -112.476400 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -25.692 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -341.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.889529 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.088 local terms energy: -111.058322 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -28.447 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -324.195447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.195447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195447 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -90.807 Base-Backbone interact. energy: 1.728 local terms energy: -103.052328 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -330.878737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.878737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.878737 (E_RNA) where: Base-Base interactions energy: -226.543 where: short stacking energy: -94.558 Base-Backbone interact. energy: 1.302 local terms energy: -105.638462 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -313.456577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.456577 (E_RNA) where: Base-Base interactions energy: -204.587 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.125 local terms energy: -108.744940 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -27.096 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -277.293689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.293689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293689 (E_RNA) where: Base-Base interactions energy: -178.457 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.297 local terms energy: -98.539971 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -201.100823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.100823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.100823 (E_RNA) where: Base-Base interactions energy: -115.196 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.176 local terms energy: -85.728781 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -202.764986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.764986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.764986 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -47.555 Base-Backbone interact. energy: -0.495 local terms energy: -83.014969 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -112.732450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.732450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.732450 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.215 local terms energy: -62.381560 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -13.886 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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -367.528660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.528660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528660 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -94.695 Base-Backbone interact. energy: -1.110 local terms energy: -115.013202 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.614 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -357.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.720341 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -113.310 Base-Backbone interact. energy: 2.271 local terms energy: -121.782042 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.314 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -350.890489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.890489 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.343 local terms energy: -114.163240 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -319.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.871855 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -86.286 Base-Backbone interact. energy: 0.593 local terms energy: -105.687483 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -328.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.575111 (E_RNA) where: Base-Base interactions energy: -225.620 where: short stacking energy: -100.931 Base-Backbone interact. energy: -0.785 local terms energy: -102.170816 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -27.289 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -327.555269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555269 (E_RNA) where: Base-Base interactions energy: -220.672 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.548 local terms energy: -106.335079 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -22.329 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -272.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420017 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.354 local terms energy: -87.260684 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -11.566 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -225.429225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.429225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.429225 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.055 local terms energy: -98.603671 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -15.149 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -178.378496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.378496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.378496 (E_RNA) where: Base-Base interactions energy: -97.104 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.163 local terms energy: -81.112115 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -10.987 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -142.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.222853 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.223 local terms energy: -75.607484 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -365.323708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.323708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323708 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.470 local terms energy: -109.694858 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -353.076817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.076817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.076817 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -107.152 Base-Backbone interact. energy: -1.592 local terms energy: -108.993836 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.139 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -344.869354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.869354 (E_RNA) where: Base-Base interactions energy: -228.037 where: short stacking energy: -104.015 Base-Backbone interact. energy: -1.163 local terms energy: -115.669359 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -332.354781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.354781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.354781 (E_RNA) where: Base-Base interactions energy: -227.523 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.280 local terms energy: -104.552216 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -308.695999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.695999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.695999 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.383 local terms energy: -101.089666 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -265.665641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.665641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.665641 (E_RNA) where: Base-Base interactions energy: -178.344 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.207 local terms energy: -87.114734 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -311.141460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.141460 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.985 local terms energy: -95.370737 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.915 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -197.336768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.336768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.336768 (E_RNA) where: Base-Base interactions energy: -102.189 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.209 local terms energy: -94.938565 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -193.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757225 (E_RNA) where: Base-Base interactions energy: -109.822 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.105 local terms energy: -83.829802 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -116.115761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.115761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.115761 (E_RNA) where: Base-Base interactions energy: -45.332 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.225 local terms energy: -70.557820 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -3.756 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -363.347542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.347542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.347542 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -112.229 Base-Backbone interact. energy: 0.132 local terms energy: -123.227800 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -364.052515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.052515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052515 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.541 local terms energy: -109.126108 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -353.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.886147 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -109.072 Base-Backbone interact. energy: -2.345 local terms energy: -110.675460 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.427 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -331.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.377860 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.063 local terms energy: -110.925806 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -27.286 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -294.263439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.263439 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -83.012 Base-Backbone interact. energy: -1.570 local terms energy: -90.277381 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -259.504125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.504125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.504125 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.092 local terms energy: -94.432520 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -301.400249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400249 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -90.545 Base-Backbone interact. energy: -0.058 local terms energy: -97.361206 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -187.061064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.061064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.061064 (E_RNA) where: Base-Base interactions energy: -112.570 where: short stacking energy: -59.945 Base-Backbone interact. energy: 0.912 local terms energy: -75.402177 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -200.751951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751951 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.371 local terms energy: -77.007104 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -12.773 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -122.850663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.850663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.850663 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.178 local terms energy: -74.324400 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -357.895637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.895637 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.216 local terms energy: -116.978115 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -367.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360530 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.312 local terms energy: -117.005883 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -343.573416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.573416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.573416 (E_RNA) where: Base-Base interactions energy: -236.923 where: short stacking energy: -105.999 Base-Backbone interact. energy: -1.362 local terms energy: -105.288452 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -334.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.787740 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.914 local terms energy: -104.840658 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -29.051 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -306.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.375394 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -84.081 Base-Backbone interact. energy: 1.755 local terms energy: -89.129037 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -293.041908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.041908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.041908 (E_RNA) where: Base-Base interactions energy: -208.141 where: short stacking energy: -86.304 Base-Backbone interact. energy: -1.239 local terms energy: -83.662029 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -19.609 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -287.676211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.676211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.676211 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.092 local terms energy: -84.822361 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -178.115570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.115570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.115570 (E_RNA) where: Base-Base interactions energy: -95.833 where: short stacking energy: -52.873 Base-Backbone interact. energy: 1.135 local terms energy: -83.417581 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -186.880338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.880338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.880338 (E_RNA) where: Base-Base interactions energy: -103.240 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.172 local terms energy: -83.468533 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -106.379885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.379885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.379885 (E_RNA) where: Base-Base interactions energy: -40.010 where: short stacking energy: -40.010 Base-Backbone interact. energy: 1.515 local terms energy: -67.884833 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -1.942 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -368.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.270046 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.154 local terms energy: -109.840523 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.844 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -359.601203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601203 (E_RNA) where: Base-Base interactions energy: -242.006 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.171 local terms energy: -117.424342 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -343.721334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.721334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721334 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.408 local terms energy: -113.962351 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.864 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -330.266601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.266601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.266601 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -96.524 Base-Backbone interact. energy: 2.471 local terms energy: -110.713697 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -319.140284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.140284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.140284 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.783 local terms energy: -98.931561 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -290.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.043546 (E_RNA) where: Base-Base interactions energy: -190.630 where: short stacking energy: -78.801 Base-Backbone interact. energy: 0.814 local terms energy: -100.228167 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -330.690963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.690963 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.163 local terms energy: -104.434110 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -204.372592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.372592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.372592 (E_RNA) where: Base-Base interactions energy: -120.603 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.195 local terms energy: -83.574511 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -127.106842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.106842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.106842 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.460 local terms energy: -73.727660 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -168.705890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.705890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.705890 (E_RNA) where: Base-Base interactions energy: -93.800 where: short stacking energy: -48.732 Base-Backbone interact. energy: 3.204 local terms energy: -78.110304 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -368.664542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.664542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.664542 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.136 local terms energy: -108.998737 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -356.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.733529 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.404 local terms energy: -119.481112 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -338.862386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.862386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.862386 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -101.126 Base-Backbone interact. energy: -1.034 local terms energy: -107.512703 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -331.133179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.133179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133179 (E_RNA) where: Base-Base interactions energy: -230.752 where: short stacking energy: -84.628 Base-Backbone interact. energy: 0.001 local terms energy: -100.382608 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -311.686462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686462 (E_RNA) where: Base-Base interactions energy: -216.949 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.207 local terms energy: -94.530207 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -322.376872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.376872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.376872 (E_RNA) where: Base-Base interactions energy: -227.624 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.144 local terms energy: -94.608740 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -26.614 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -259.774213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.774213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.774213 (E_RNA) where: Base-Base interactions energy: -171.507 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.103 local terms energy: -88.164322 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.546 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -176.614162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.614162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.614162 (E_RNA) where: Base-Base interactions energy: -102.833 where: short stacking energy: -57.686 Base-Backbone interact. energy: 1.155 local terms energy: -74.936251 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -129.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.322651 (E_RNA) where: Base-Base interactions energy: -51.125 where: short stacking energy: -34.001 Base-Backbone interact. energy: -0.304 local terms energy: -77.893186 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -5.065 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -124.012003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.012003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.012003 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -39.891 Base-Backbone interact. energy: 1.260 local terms energy: -73.431036 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -369.584050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.584050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584050 (E_RNA) where: Base-Base interactions energy: -255.168 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.947 local terms energy: -113.469400 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -347.097750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097750 (E_RNA) where: Base-Base interactions energy: -234.453 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.113 local terms energy: -112.531676 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -27.257 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -331.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.256648 (E_RNA) where: Base-Base interactions energy: -231.859 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.356 local terms energy: -99.041425 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -330.203994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.203994 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -102.296 Base-Backbone interact. energy: -1.141 local terms energy: -102.737193 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -28.503 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -335.011099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011099 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.150 local terms energy: -108.655690 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -305.918873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918873 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.126 local terms energy: -99.067089 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -24.488 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -275.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.561550 (E_RNA) where: Base-Base interactions energy: -185.612 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.284 local terms energy: -89.665916 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.190 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -193.469901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469901 (E_RNA) where: Base-Base interactions energy: -112.285 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.399 local terms energy: -80.785597 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -126.097403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.097403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.097403 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.224 local terms energy: -69.748530 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 2.104 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -106.244256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.244256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.244256 (E_RNA) where: Base-Base interactions energy: -36.627 where: short stacking energy: -19.776 Base-Backbone interact. energy: -0.469 local terms energy: -69.148457 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -372.819094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819094 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -101.095 Base-Backbone interact. energy: -1.148 local terms energy: -115.247829 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -351.571171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.571171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571171 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.212 local terms energy: -111.800980 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -22.778 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -329.470358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470358 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -87.914 Base-Backbone interact. energy: -1.371 local terms energy: -95.839037 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -10.973 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -344.623250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.623250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.623250 (E_RNA) where: Base-Base interactions energy: -230.645 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.107 local terms energy: -113.870949 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -327.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955662 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.235 local terms energy: -105.271767 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -266.102363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.102363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.102363 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.201 local terms energy: -96.895127 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -317.430558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430558 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.497 local terms energy: -103.941438 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -222.824490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.824490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.824490 (E_RNA) where: Base-Base interactions energy: -136.464 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.392 local terms energy: -85.968540 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -154.341526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.341526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.341526 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.779 local terms energy: -66.683398 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -116.391671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391671 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.438 local terms energy: -73.412563 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: 2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -364.929426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.929426 (E_RNA) where: Base-Base interactions energy: -246.517 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.127 local terms energy: -118.285774 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -345.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.223958 (E_RNA) where: Base-Base interactions energy: -224.756 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.136 local terms energy: -120.331377 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.200 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: 176 Temperature: 1.000000 Total energy: -354.661103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.661103 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -112.835 Base-Backbone interact. energy: 1.230 local terms energy: -117.277045 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -311.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.234406 (E_RNA) where: Base-Base interactions energy: -217.024 where: short stacking energy: -80.585 Base-Backbone interact. energy: -0.823 local terms energy: -93.387696 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -331.877232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.877232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877232 (E_RNA) where: Base-Base interactions energy: -231.552 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.742 local terms energy: -99.583480 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -27.601 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -276.717762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.717762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.717762 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.088 local terms energy: -96.440023 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -311.056821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.056821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.056821 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.109 local terms energy: -105.210570 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -203.705308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.705308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.705308 (E_RNA) where: Base-Base interactions energy: -124.920 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.134 local terms energy: -78.651813 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -13.760 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -118.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.700914 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.377 local terms energy: -75.098454 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -119.928664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.928664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.928664 (E_RNA) where: Base-Base interactions energy: -54.243 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.174 local terms energy: -65.511934 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -385.643946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.643946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.643946 (E_RNA) where: Base-Base interactions energy: -272.495 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.181 local terms energy: -112.968151 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -372.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667770 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -107.649 Base-Backbone interact. energy: -1.162 local terms energy: -121.524863 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -31.461 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: 177 Temperature: 1.000000 Total energy: -345.144811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144811 (E_RNA) where: Base-Base interactions energy: -229.372 where: short stacking energy: -104.779 Base-Backbone interact. energy: 0.201 local terms energy: -115.973393 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -327.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.427628 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.780 local terms energy: -97.560834 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -305.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.594309 (E_RNA) where: Base-Base interactions energy: -211.075 where: short stacking energy: -79.962 Base-Backbone interact. energy: -2.018 local terms energy: -92.501119 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -326.134247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.134247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.134247 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.849 local terms energy: -105.986749 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.826 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -265.199423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.199423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.199423 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -79.342 Base-Backbone interact. energy: -1.734 local terms energy: -80.991621 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -17.177 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -221.907886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.907886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.907886 (E_RNA) where: Base-Base interactions energy: -137.992 where: short stacking energy: -65.050 Base-Backbone interact. energy: -0.200 local terms energy: -83.715664 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -147.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.587325 (E_RNA) where: Base-Base interactions energy: -76.900 where: short stacking energy: -37.944 Base-Backbone interact. energy: -0.322 local terms energy: -70.365509 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -106.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.088806 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.380 local terms energy: -50.373477 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -3.434 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -368.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.746496 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -113.499 Base-Backbone interact. energy: 0.067 local terms energy: -121.234148 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -366.743999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743999 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.492 local terms energy: -117.627263 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -352.076404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.076404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.076404 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -106.378 Base-Backbone interact. energy: 0.003 local terms energy: -118.051334 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -329.690423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.690423 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.775 local terms energy: -111.944744 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -323.174780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174780 (E_RNA) where: Base-Base interactions energy: -213.068 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.808 local terms energy: -109.298894 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -303.400546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.400546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.400546 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.628 local terms energy: -105.367716 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -273.807560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.807560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.807560 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -87.889 Base-Backbone interact. energy: -0.054 local terms energy: -90.761348 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -217.785851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.785851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.785851 (E_RNA) where: Base-Base interactions energy: -150.658 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.523 local terms energy: -66.604791 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -10.537 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.531844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.531844 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -45.379 Base-Backbone interact. energy: 0.273 local terms energy: -64.687907 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -114.212118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.212118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.212118 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -32.866 Base-Backbone interact. energy: -0.638 local terms energy: -70.675535 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -370.700210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.700210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.700210 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.145 local terms energy: -115.057276 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -366.149155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.149155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.149155 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.627 local terms energy: -118.955691 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -348.843204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843204 (E_RNA) where: Base-Base interactions energy: -233.843 where: short stacking energy: -108.404 Base-Backbone interact. energy: -0.003 local terms energy: -114.996885 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -322.611080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611080 (E_RNA) where: Base-Base interactions energy: -224.191 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.310 local terms energy: -98.109933 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -322.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214289 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.146 local terms energy: -98.223607 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.458 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -286.187184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.187184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.187184 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.353 local terms energy: -107.576321 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -282.000638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.000638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.000638 (E_RNA) where: Base-Base interactions energy: -191.827 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.389 local terms energy: -89.784266 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -13.928 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -206.704410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.704410 (E_RNA) where: Base-Base interactions energy: -126.942 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.334 local terms energy: -79.428149 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -140.475940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.475940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.475940 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.342 local terms energy: -72.553979 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -110.587883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.587883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.587883 (E_RNA) where: Base-Base interactions energy: -34.934 where: short stacking energy: -34.934 Base-Backbone interact. energy: 1.811 local terms energy: -77.464315 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -378.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.265630 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.082 local terms energy: -122.724273 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -361.336698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.336698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336698 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -99.863 Base-Backbone interact. energy: 0.943 local terms energy: -107.320656 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.432 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -337.261189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.261189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261189 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -101.643 Base-Backbone interact. energy: -0.279 local terms energy: -103.306260 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -336.969342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969342 (E_RNA) where: Base-Base interactions energy: -216.680 where: short stacking energy: -100.911 Base-Backbone interact. energy: 1.058 local terms energy: -121.347136 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -32.434 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -272.222142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.222142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.222142 (E_RNA) where: Base-Base interactions energy: -172.207 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.825 local terms energy: -99.190034 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -299.888569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888569 (E_RNA) where: Base-Base interactions energy: -216.948 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.567 local terms energy: -82.374361 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.809 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -288.445149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.445149 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.613 local terms energy: -85.085668 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -12.683 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -197.096368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.096368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.096368 (E_RNA) where: Base-Base interactions energy: -120.243 where: short stacking energy: -59.622 Base-Backbone interact. energy: -0.677 local terms energy: -76.176613 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -145.066878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.066878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.066878 (E_RNA) where: Base-Base interactions energy: -73.714 where: short stacking energy: -33.072 Base-Backbone interact. energy: -1.656 local terms energy: -69.696901 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: 5.093 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -111.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954532 (E_RNA) where: Base-Base interactions energy: -49.144 where: short stacking energy: -29.860 Base-Backbone interact. energy: -0.756 local terms energy: -62.054252 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: 5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -375.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742508 (E_RNA) where: Base-Base interactions energy: -245.751 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.067 local terms energy: -129.924943 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -370.717864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.717864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.717864 (E_RNA) where: Base-Base interactions energy: -247.043 where: short stacking energy: -106.774 Base-Backbone interact. energy: -0.971 local terms energy: -122.703391 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -31.467 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -339.874061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.874061 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.549 local terms energy: -107.738501 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -343.905830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905830 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.598 local terms energy: -102.138051 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -27.425 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -283.680259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.680259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.680259 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -97.127 Base-Backbone interact. energy: 0.134 local terms energy: -101.253787 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -309.271711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.271711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.271711 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -76.305 Base-Backbone interact. energy: -0.369 local terms energy: -97.167265 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -20.129 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -311.674196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.674196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.674196 (E_RNA) where: Base-Base interactions energy: -211.747 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.119 local terms energy: -99.808114 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -21.596 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -170.058546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.058546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.058546 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.461 local terms energy: -86.982742 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.288 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -172.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.221941 (E_RNA) where: Base-Base interactions energy: -103.047 where: short stacking energy: -57.102 Base-Backbone interact. energy: 0.622 local terms energy: -69.796995 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -114.385068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385068 (E_RNA) where: Base-Base interactions energy: -34.727 where: short stacking energy: -34.597 Base-Backbone interact. energy: -1.463 local terms energy: -78.195449 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -359.629515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.629515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629515 (E_RNA) where: Base-Base interactions energy: -238.739 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.021 local terms energy: -120.869588 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -357.118171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.118171 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.076 local terms energy: -109.391777 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -327.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.384293 (E_RNA) where: Base-Base interactions energy: -223.994 where: short stacking energy: -98.383 Base-Backbone interact. energy: 0.507 local terms energy: -103.897393 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -333.374795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.374795 (E_RNA) where: Base-Base interactions energy: -228.438 where: short stacking energy: -102.658 Base-Backbone interact. energy: -2.485 local terms energy: -102.452518 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -302.748834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.748834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.748834 (E_RNA) where: Base-Base interactions energy: -215.049 where: short stacking energy: -93.371 Base-Backbone interact. energy: 1.211 local terms energy: -88.911213 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -281.818767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818767 (E_RNA) where: Base-Base interactions energy: -180.966 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.081 local terms energy: -100.772365 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -317.729755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.729755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.729755 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.940 local terms energy: -97.676552 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -25.988 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -159.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.803449 (E_RNA) where: Base-Base interactions energy: -78.215 where: short stacking energy: -51.427 Base-Backbone interact. energy: 3.124 local terms energy: -84.711751 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -177.394898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.394898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.394898 (E_RNA) where: Base-Base interactions energy: -85.918 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.179 local terms energy: -91.297667 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -12.861 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: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -113.897267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897267 (E_RNA) where: Base-Base interactions energy: -40.093 where: short stacking energy: -40.093 Base-Backbone interact. energy: 0.252 local terms energy: -74.055352 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.463 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -367.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.441136 (E_RNA) where: Base-Base interactions energy: -242.401 where: short stacking energy: -113.865 Base-Backbone interact. energy: 0.705 local terms energy: -125.744838 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.968 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -353.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.008636 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.589 local terms energy: -103.682349 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -349.896427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.896427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896427 (E_RNA) where: Base-Base interactions energy: -239.116 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.195 local terms energy: -110.584971 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -331.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.820257 (E_RNA) where: Base-Base interactions energy: -228.386 where: short stacking energy: -99.610 Base-Backbone interact. energy: 0.001 local terms energy: -103.434827 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -346.256141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.256141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256141 (E_RNA) where: Base-Base interactions energy: -231.772 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.412 local terms energy: -114.072518 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -26.676 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -318.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.001010 (E_RNA) where: Base-Base interactions energy: -212.170 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.959 local terms energy: -104.872949 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -285.366671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.366671 (E_RNA) where: Base-Base interactions energy: -180.688 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.795 local terms energy: -103.883562 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -204.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325413 (E_RNA) where: Base-Base interactions energy: -124.231 where: short stacking energy: -65.672 Base-Backbone interact. energy: 0.032 local terms energy: -80.126975 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -10.552 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -135.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.869245 (E_RNA) where: Base-Base interactions energy: -67.859 where: short stacking energy: -52.878 Base-Backbone interact. energy: -0.067 local terms energy: -67.943753 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.848277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848277 (E_RNA) where: Base-Base interactions energy: -46.911 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.249 local terms energy: -62.688215 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -367.567740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.567740 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.414 local terms energy: -111.514562 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.234 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: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -355.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011610 (E_RNA) where: Base-Base interactions energy: -239.064 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.778 local terms energy: -115.169571 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -340.433541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.433541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.433541 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.984 local terms energy: -113.622767 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -318.936841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936841 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.884 local terms energy: -109.360064 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -333.220390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.220390 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.175 local terms energy: -106.242155 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -313.013138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.013138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.013138 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -88.036 Base-Backbone interact. energy: 1.019 local terms energy: -89.821895 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -282.811310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.811310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.811310 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -75.972 Base-Backbone interact. energy: -1.898 local terms energy: -95.403099 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -278.759494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.759494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.759494 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.148 local terms energy: -85.655215 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -20.418 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -117.421333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.421333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.421333 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.537 local terms energy: -70.227463 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -2.446 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -115.595280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595280 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -33.609 Base-Backbone interact. energy: 0.242 local terms energy: -70.831838 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -375.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.642201 (E_RNA) where: Base-Base interactions energy: -254.391 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.093 local terms energy: -121.158814 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -346.017604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.017604 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.180 local terms energy: -117.355251 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -349.287913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.287913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287913 (E_RNA) where: Base-Base interactions energy: -235.275 where: short stacking energy: -104.238 Base-Backbone interact. energy: -2.058 local terms energy: -111.955100 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -28.408 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -343.897143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.897143 (E_RNA) where: Base-Base interactions energy: -233.237 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.146 local terms energy: -110.513769 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -310.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.545776 (E_RNA) where: Base-Base interactions energy: -212.051 where: short stacking energy: -88.515 Base-Backbone interact. energy: 0.130 local terms energy: -98.625029 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -23.181 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -319.082330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.082330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082330 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -92.894 Base-Backbone interact. energy: -0.313 local terms energy: -105.594982 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -269.511248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511248 (E_RNA) where: Base-Base interactions energy: -174.125 where: short stacking energy: -87.535 Base-Backbone interact. energy: -0.237 local terms energy: -95.149881 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -20.080 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -269.542523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.542523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.542523 (E_RNA) where: Base-Base interactions energy: -177.105 where: short stacking energy: -76.979 Base-Backbone interact. energy: 0.071 local terms energy: -92.507909 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -19.182 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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -122.424959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424959 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -45.173 Base-Backbone interact. energy: -0.536 local terms energy: -76.716441 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -110.943267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.943267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.943267 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -26.381 Base-Backbone interact. energy: -0.060 local terms energy: -74.756270 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: 1.743 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -356.619084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.619084 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.336 local terms energy: -118.415299 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -354.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.222398 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.212 local terms energy: -110.212444 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -20.061 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -343.974611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974611 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.560 local terms energy: -108.421686 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -334.742895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.742895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.742895 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -98.528 Base-Backbone interact. energy: 0.860 local terms energy: -110.411846 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -309.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.162660 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.330 local terms energy: -96.429360 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -317.372268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372268 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -87.975 Base-Backbone interact. energy: -0.511 local terms energy: -107.875926 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -24.363 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -280.380208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.380208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.380208 (E_RNA) where: Base-Base interactions energy: -179.817 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.228 local terms energy: -100.335072 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -242.419388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.419388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.419388 (E_RNA) where: Base-Base interactions energy: -148.679 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.177 local terms energy: -93.563695 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -15.365 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -118.410160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410160 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.021 local terms energy: -73.643651 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -6.480 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -111.545142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.545142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.545142 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -35.197 Base-Backbone interact. energy: -0.244 local terms energy: -69.245839 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -360.388841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.388841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.388841 (E_RNA) where: Base-Base interactions energy: -239.193 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.064 local terms energy: -121.132513 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -350.525575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.525575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.525575 (E_RNA) where: Base-Base interactions energy: -237.698 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.042 local terms energy: -112.785185 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -346.014134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.014134 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.257 local terms energy: -102.565309 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -330.766578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.766578 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.291 local terms energy: -112.465765 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -310.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.611356 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -86.614 Base-Backbone interact. energy: -2.017 local terms energy: -97.283449 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -279.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.654287 (E_RNA) where: Base-Base interactions energy: -177.479 where: short stacking energy: -87.638 Base-Backbone interact. energy: 1.755 local terms energy: -103.930217 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -297.179922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.179922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.179922 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -82.697 Base-Backbone interact. energy: 1.557 local terms energy: -92.556614 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -20.756 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -240.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485678 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -76.547 Base-Backbone interact. energy: 0.305 local terms energy: -85.992096 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -126.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.255769 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -42.541 Base-Backbone interact. energy: 0.250 local terms energy: -79.233533 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -2.742 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -117.044283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.044283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.044283 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.487 local terms energy: -68.522215 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -352.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.697440 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.455 local terms energy: -118.168398 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -28.202 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -344.899759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.899759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.899759 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.488 local terms energy: -117.413074 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -335.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.868879 (E_RNA) where: Base-Base interactions energy: -223.332 where: short stacking energy: -103.005 Base-Backbone interact. energy: -2.200 local terms energy: -110.336683 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -358.407768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.407768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407768 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.744 local terms energy: -116.612388 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -29.865 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: 188 Temperature: 1.100000 Total energy: -294.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.117641 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.104 local terms energy: -104.511435 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -300.614469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.614469 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -80.476 Base-Backbone interact. energy: -0.139 local terms energy: -103.252277 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -311.694414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.694414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.694414 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -82.837 Base-Backbone interact. energy: 0.835 local terms energy: -106.663148 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -23.598 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: 188 Temperature: 1.250000 Total energy: -217.964025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.964025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.964025 (E_RNA) where: Base-Base interactions energy: -153.398 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.259 local terms energy: -64.307101 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -134.755748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.755748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.755748 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.511 local terms energy: -70.383904 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -6.735 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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -108.930686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.930686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.930686 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -22.683 Base-Backbone interact. energy: -0.402 local terms energy: -73.715307 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -351.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.843495 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.458 local terms energy: -112.092770 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -342.871160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871160 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.032 local terms energy: -112.072523 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -24.631 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -337.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.307019 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -104.565 Base-Backbone interact. energy: 1.116 local terms energy: -113.065156 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -338.006050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.006050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006050 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.308 local terms energy: -106.454267 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -27.100 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -288.984364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984364 (E_RNA) where: Base-Base interactions energy: -180.512 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.098 local terms energy: -108.374633 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -29.841 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -313.075151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075151 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.148 local terms energy: -100.382495 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -21.762 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: 189 Temperature: 1.200000 Total energy: -270.106972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.106972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.106972 (E_RNA) where: Base-Base interactions energy: -175.611 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.217 local terms energy: -94.279083 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -201.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.081998 (E_RNA) where: Base-Base interactions energy: -113.429 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.311 local terms energy: -87.341244 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -125.635166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635166 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.343 local terms energy: -80.226758 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -133.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.207219 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.331 local terms energy: -76.248158 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -360.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210731 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.138 local terms energy: -121.902565 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.791 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -344.486216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.486216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.486216 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.966 local terms energy: -114.462152 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -29.737 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -348.844563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844563 (E_RNA) where: Base-Base interactions energy: -238.985 where: short stacking energy: -96.798 Base-Backbone interact. energy: -0.385 local terms energy: -109.474593 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -331.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.627686 (E_RNA) where: Base-Base interactions energy: -221.811 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.189 local terms energy: -109.627775 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -315.214356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.214356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.214356 (E_RNA) where: Base-Base interactions energy: -216.744 where: short stacking energy: -95.760 Base-Backbone interact. energy: 0.014 local terms energy: -98.484863 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -21.195 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -266.917771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.917771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.917771 (E_RNA) where: Base-Base interactions energy: -169.848 where: short stacking energy: -79.333 Base-Backbone interact. energy: 0.061 local terms energy: -97.130786 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -20.448 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -270.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.554036 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.748 local terms energy: -90.437873 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.976 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -211.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.671603 (E_RNA) where: Base-Base interactions energy: -126.290 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.119 local terms energy: -85.263214 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -119.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.577388 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.256 local terms energy: -75.337090 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -108.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.224082 (E_RNA) where: Base-Base interactions energy: -31.113 where: short stacking energy: -25.226 Base-Backbone interact. energy: 0.677 local terms energy: -77.788765 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -350.324862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324862 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.060 local terms energy: -119.544459 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -363.398255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398255 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.130 local terms energy: -112.840134 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -340.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.191974 (E_RNA) where: Base-Base interactions energy: -232.871 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.272 local terms energy: -107.048673 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -321.838597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.838597 (E_RNA) where: Base-Base interactions energy: -212.009 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.864 local terms energy: -108.965380 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -20.957 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -327.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.953213 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.096 local terms energy: -106.145774 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -28.748 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -257.443043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.443043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.443043 (E_RNA) where: Base-Base interactions energy: -174.876 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.570 local terms energy: -81.997808 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -14.450 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -254.260190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.260190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.260190 (E_RNA) where: Base-Base interactions energy: -161.486 where: short stacking energy: -82.719 Base-Backbone interact. energy: -0.880 local terms energy: -91.894316 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -196.286220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.286220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.286220 (E_RNA) where: Base-Base interactions energy: -117.238 where: short stacking energy: -61.910 Base-Backbone interact. energy: -1.205 local terms energy: -77.843397 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -119.187365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.187365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.187365 (E_RNA) where: Base-Base interactions energy: -48.884 where: short stacking energy: -32.722 Base-Backbone interact. energy: 0.759 local terms energy: -71.061578 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -2.167 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -124.477012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.477012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.477012 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.304 local terms energy: -78.594275 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -368.491720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491720 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -103.455 Base-Backbone interact. energy: 0.159 local terms energy: -115.176320 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -26.929 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -355.525049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.525049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.525049 (E_RNA) where: Base-Base interactions energy: -235.119 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.708 local terms energy: -119.698191 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.041 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: 192 Temperature: 1.000000 Total energy: -352.541571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.541571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.541571 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.546 local terms energy: -116.328414 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -331.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626736 (E_RNA) where: Base-Base interactions energy: -225.855 where: short stacking energy: -94.939 Base-Backbone interact. energy: 0.177 local terms energy: -105.948273 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -26.821 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: 192 Temperature: 1.100000 Total energy: -323.999828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.999828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.999828 (E_RNA) where: Base-Base interactions energy: -220.214 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.054 local terms energy: -103.732142 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -25.121 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -258.370648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.370648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.370648 (E_RNA) where: Base-Base interactions energy: -169.487 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.061 local terms energy: -88.822955 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -9.834 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -250.432834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.432834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.432834 (E_RNA) where: Base-Base interactions energy: -164.302 where: short stacking energy: -76.185 Base-Backbone interact. energy: -1.174 local terms energy: -84.957581 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -17.034 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -185.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.161040 (E_RNA) where: Base-Base interactions energy: -114.953 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.224 local terms energy: -69.984301 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -13.728 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -119.676078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.676078 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.479 local terms energy: -72.255413 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -121.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.333298 (E_RNA) where: Base-Base interactions energy: -43.437 where: short stacking energy: -41.946 Base-Backbone interact. energy: 0.946 local terms energy: -78.842699 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -3.369 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -371.017157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.017157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.017157 (E_RNA) where: Base-Base interactions energy: -252.914 where: short stacking energy: -102.889 Base-Backbone interact. energy: 1.112 local terms energy: -119.215107 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -351.732994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.732994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.732994 (E_RNA) where: Base-Base interactions energy: -243.666 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.896 local terms energy: -107.170955 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -356.649080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.649080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.649080 (E_RNA) where: Base-Base interactions energy: -240.435 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.025 local terms energy: -116.188743 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.656 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -331.323331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.323331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323331 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.579 local terms energy: -111.503114 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -21.930 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -324.762752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762752 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.014 local terms energy: -110.340344 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -270.384421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.384421 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.120 local terms energy: -104.486861 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -22.762 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: 193 Temperature: 1.200000 Total energy: -255.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.464014 (E_RNA) where: Base-Base interactions energy: -164.619 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.555 local terms energy: -90.289793 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -131.746374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.746374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.746374 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -42.187 Base-Backbone interact. energy: -0.103 local terms energy: -71.354879 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -185.731366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.731366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.731366 (E_RNA) where: Base-Base interactions energy: -112.159 where: short stacking energy: -51.711 Base-Backbone interact. energy: 0.787 local terms energy: -74.359288 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -121.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.476616 (E_RNA) where: Base-Base interactions energy: -44.071 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.492 local terms energy: -76.914250 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -368.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.690440 (E_RNA) where: Base-Base interactions energy: -252.236 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.653 local terms energy: -115.800871 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -359.055152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.055152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.055152 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.519 local terms energy: -116.386869 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.841 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -339.627606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627606 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.175 local terms energy: -112.124411 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -335.638626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638626 (E_RNA) where: Base-Base interactions energy: -232.910 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.210 local terms energy: -102.519088 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -293.049477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.049477 (E_RNA) where: Base-Base interactions energy: -189.147 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.577 local terms energy: -103.325588 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -271.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.799348 (E_RNA) where: Base-Base interactions energy: -169.869 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.277 local terms energy: -101.653300 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -258.782525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.782525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.782525 (E_RNA) where: Base-Base interactions energy: -155.387 where: short stacking energy: -73.510 Base-Backbone interact. energy: -0.422 local terms energy: -102.972990 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -124.338705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.338705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.338705 (E_RNA) where: Base-Base interactions energy: -59.490 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.441 local terms energy: -64.408306 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -178.008691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.008691 (E_RNA) where: Base-Base interactions energy: -103.267 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.201 local terms energy: -74.540464 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -121.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.973553 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -55.672 Base-Backbone interact. energy: -0.130 local terms energy: -62.483134 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -368.749909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749909 (E_RNA) where: Base-Base interactions energy: -257.599 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.492 local terms energy: -110.659152 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.205 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -354.950554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.950554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.950554 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -103.298 Base-Backbone interact. energy: -2.213 local terms energy: -122.231547 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -333.335953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.335953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.335953 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -106.534 Base-Backbone interact. energy: 0.621 local terms energy: -111.894894 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -336.134424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.134424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.134424 (E_RNA) where: Base-Base interactions energy: -229.465 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.498 local terms energy: -106.171228 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -26.997 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -297.965085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.965085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.965085 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.576 local terms energy: -97.442246 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -262.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406814 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.298 local terms energy: -75.583811 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -265.980353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980353 (E_RNA) where: Base-Base interactions energy: -176.052 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.092 local terms energy: -89.837136 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -214.342240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342240 (E_RNA) where: Base-Base interactions energy: -135.928 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.200 local terms energy: -78.215139 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -125.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.234258 (E_RNA) where: Base-Base interactions energy: -42.205 where: short stacking energy: -42.205 Base-Backbone interact. energy: -0.334 local terms energy: -82.694938 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -118.761314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.761314 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -32.891 Base-Backbone interact. energy: 0.085 local terms energy: -84.504679 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -6.340 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -343.569408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.569408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.569408 (E_RNA) where: Base-Base interactions energy: -238.632 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.590 local terms energy: -104.347460 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -362.202351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202351 (E_RNA) where: Base-Base interactions energy: -249.502 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.159 local terms energy: -112.541940 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -326.309765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309765 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -93.760 Base-Backbone interact. energy: 0.438 local terms energy: -113.683626 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -345.658800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.658800 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.803 local terms energy: -110.825688 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -28.503 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: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -294.812493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812493 (E_RNA) where: Base-Base interactions energy: -185.552 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.039 local terms energy: -109.222165 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -247.062456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.062456 (E_RNA) where: Base-Base interactions energy: -153.963 where: short stacking energy: -70.493 Base-Backbone interact. energy: 1.320 local terms energy: -94.420299 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -278.080852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.080852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080852 (E_RNA) where: Base-Base interactions energy: -189.077 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.347 local terms energy: -88.656332 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -178.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.258738 (E_RNA) where: Base-Base interactions energy: -102.643 where: short stacking energy: -53.958 Base-Backbone interact. energy: -0.036 local terms energy: -75.579176 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -136.978816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.978816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.978816 (E_RNA) where: Base-Base interactions energy: -63.510 where: short stacking energy: -41.445 Base-Backbone interact. energy: 0.519 local terms energy: -73.988204 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -131.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.300932 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -36.208 Base-Backbone interact. energy: 0.025 local terms energy: -78.313153 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -357.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.890840 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.109 local terms energy: -113.069279 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -342.986369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.986369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.986369 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -104.644 Base-Backbone interact. energy: -1.751 local terms energy: -112.184354 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -11.534 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -358.847866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.847866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.847866 (E_RNA) where: Base-Base interactions energy: -238.922 where: short stacking energy: -100.020 Base-Backbone interact. energy: -1.408 local terms energy: -118.517935 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -338.410682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.410682 (E_RNA) where: Base-Base interactions energy: -233.904 where: short stacking energy: -99.437 Base-Backbone interact. energy: -1.041 local terms energy: -103.465513 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -22.999 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -340.414991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.414991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.414991 (E_RNA) where: Base-Base interactions energy: -225.842 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.214 local terms energy: -114.358127 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -29.428 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -285.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395193 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -93.872 Base-Backbone interact. energy: 1.836 local terms energy: -104.352310 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -252.769527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.769527 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.895 local terms energy: -83.011074 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -184.551112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.551112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.551112 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.124 local terms energy: -80.602038 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -7.821 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -123.229111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.229111 (E_RNA) where: Base-Base interactions energy: -58.159 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.075 local terms energy: -64.995393 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -145.022913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.022913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022913 (E_RNA) where: Base-Base interactions energy: -82.826 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.351 local terms energy: -61.846097 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -357.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697426 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -99.377 Base-Backbone interact. energy: -0.545 local terms energy: -119.467606 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.658 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -350.761199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761199 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -104.831 Base-Backbone interact. energy: -1.074 local terms energy: -111.857779 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -361.164890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.164890 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.266 local terms energy: -105.127384 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -332.154129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.154129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.154129 (E_RNA) where: Base-Base interactions energy: -223.662 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.242 local terms energy: -108.250118 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -290.737487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.737487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.737487 (E_RNA) where: Base-Base interactions energy: -193.046 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.229 local terms energy: -97.462297 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -17.451 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -334.546927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546927 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.127 local terms energy: -95.154940 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -24.288 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -271.458511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.458511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.458511 (E_RNA) where: Base-Base interactions energy: -186.774 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.434 local terms energy: -84.250429 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -11.285 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -215.380706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.380706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.380706 (E_RNA) where: Base-Base interactions energy: -130.288 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.215 local terms energy: -84.877535 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -8.567 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -158.464307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.464307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.464307 (E_RNA) where: Base-Base interactions energy: -73.303 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.704 local terms energy: -84.456781 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -117.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.292008 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.255 local terms energy: -72.482513 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -354.909177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.909177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.909177 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -106.816 Base-Backbone interact. energy: 1.020 local terms energy: -120.715270 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -31.265 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -371.778360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.778360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.778360 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.252 local terms energy: -106.191775 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -27.970 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -343.266048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.266048 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -95.374 Base-Backbone interact. energy: -1.310 local terms energy: -119.724054 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -305.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.774678 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -81.262 Base-Backbone interact. energy: -2.508 local terms energy: -110.313508 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.211 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -339.021055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021055 (E_RNA) where: Base-Base interactions energy: -228.578 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.128 local terms energy: -110.314728 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -24.855 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -327.548445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.548445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.548445 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.035 local terms energy: -104.676470 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -243.935231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.935231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.935231 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.107 local terms energy: -88.714236 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -215.437188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.437188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.437188 (E_RNA) where: Base-Base interactions energy: -138.185 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.068 local terms energy: -77.184482 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -144.144480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.144480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.144480 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.769 local terms energy: -73.140629 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -8.981 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -111.664626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.664626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.664626 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.372 local terms energy: -75.836884 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -378.881076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.881076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.881076 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -100.992 Base-Backbone interact. energy: -2.253 local terms energy: -122.808554 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -29.292 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -345.855582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855582 (E_RNA) where: Base-Base interactions energy: -230.863 where: short stacking energy: -103.128 Base-Backbone interact. energy: -1.073 local terms energy: -113.919521 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -27.691 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -349.035483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035483 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.236 local terms energy: -114.427512 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.871 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -291.724042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.724042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.724042 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.599 local terms energy: -104.597497 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -19.113 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -331.396714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396714 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -96.085 Base-Backbone interact. energy: 0.212 local terms energy: -114.682463 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -330.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076533 (E_RNA) where: Base-Base interactions energy: -219.230 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.117 local terms energy: -110.729390 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -31.770 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -224.208687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.208687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.208687 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.091 local terms energy: -92.561208 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -18.249 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -199.835331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.835331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.835331 (E_RNA) where: Base-Base interactions energy: -122.784 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.114 local terms energy: -76.937962 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -10.028 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -121.572106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572106 (E_RNA) where: Base-Base interactions energy: -53.610 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.651 local terms energy: -67.310788 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -184.493228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.493228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.493228 (E_RNA) where: Base-Base interactions energy: -100.845 where: short stacking energy: -54.977 Base-Backbone interact. energy: -0.267 local terms energy: -83.380961 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -8.382 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -376.028585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.028585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.028585 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.554 local terms energy: -117.973483 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -345.951959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951959 (E_RNA) where: Base-Base interactions energy: -230.341 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.190 local terms energy: -115.421030 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -350.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029739 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -106.369 Base-Backbone interact. energy: 0.070 local terms energy: -111.032089 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -326.463429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463429 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -99.167 Base-Backbone interact. energy: -0.017 local terms energy: -107.674152 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -284.856773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.856773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.856773 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.273 local terms energy: -101.893575 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -207.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.192982 (E_RNA) where: Base-Base interactions energy: -126.649 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.119 local terms energy: -80.424821 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -331.338926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.338926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338926 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.308 local terms energy: -111.637374 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -201.705209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.705209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.705209 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.065 local terms energy: -77.539900 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -121.468711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.468711 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -39.570 Base-Backbone interact. energy: 3.038 local terms energy: -61.005904 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -204.463420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.463420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.463420 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.057 local terms energy: -78.375242 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -9.076 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -384.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.411715 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -106.214 Base-Backbone interact. energy: 1.224 local terms energy: -114.585824 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -370.813937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.813937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813937 (E_RNA) where: Base-Base interactions energy: -240.978 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.039 local terms energy: -129.796657 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -349.242688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242688 (E_RNA) where: Base-Base interactions energy: -241.731 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.671 local terms energy: -106.840488 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.634 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: 202 Temperature: 1.050000 Total energy: -316.913227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.913227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.913227 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.395 local terms energy: -96.859975 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -22.718 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -286.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.684981 (E_RNA) where: Base-Base interactions energy: -178.852 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.273 local terms energy: -107.559476 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -222.321138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321138 (E_RNA) where: Base-Base interactions energy: -129.010 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.123 local terms energy: -93.188406 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -313.510721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.510721 (E_RNA) where: Base-Base interactions energy: -209.126 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.389 local terms energy: -103.996320 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -28.615 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -202.930736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930736 (E_RNA) where: Base-Base interactions energy: -108.041 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.361 local terms energy: -94.528595 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -113.626336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626336 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.635 local terms energy: -57.778882 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -122.166795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.166795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.166795 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -38.551 Base-Backbone interact. energy: -1.369 local terms energy: -70.509905 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -378.685720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685720 (E_RNA) where: Base-Base interactions energy: -264.358 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.368 local terms energy: -113.960233 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -358.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207999 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.088 local terms energy: -115.903423 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -352.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337668 (E_RNA) where: Base-Base interactions energy: -232.780 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.298 local terms energy: -119.259309 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -325.487170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.487170 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -96.962 Base-Backbone interact. energy: -1.468 local terms energy: -107.706369 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -291.742770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.742770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742770 (E_RNA) where: Base-Base interactions energy: -195.264 where: short stacking energy: -87.243 Base-Backbone interact. energy: 1.521 local terms energy: -98.000689 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.403 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -311.649634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.649634 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.074 local terms energy: -109.388499 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -209.998502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.998502 (E_RNA) where: Base-Base interactions energy: -119.798 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.257 local terms energy: -89.943713 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -127.162143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.162143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.162143 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.582 local terms energy: -65.493942 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -2.802 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -213.333916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333916 (E_RNA) where: Base-Base interactions energy: -134.498 where: short stacking energy: -57.941 Base-Backbone interact. energy: -0.461 local terms energy: -78.374366 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -119.130781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.130781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.130781 (E_RNA) where: Base-Base interactions energy: -54.343 where: short stacking energy: -46.040 Base-Backbone interact. energy: 1.616 local terms energy: -66.403537 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -349.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.144291 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.334 local terms energy: -113.274002 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -27.586 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -359.383644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.383644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.383644 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -94.000 Base-Backbone interact. energy: 1.856 local terms energy: -106.637077 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -344.358060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.358060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.358060 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.026 local terms energy: -115.738486 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -317.808330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.808330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808330 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.151 local terms energy: -107.728485 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -339.123103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123103 (E_RNA) where: Base-Base interactions energy: -239.857 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.600 local terms energy: -98.666137 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -268.310732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.310732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.310732 (E_RNA) where: Base-Base interactions energy: -173.608 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.008 local terms energy: -94.694399 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.780 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -216.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619324 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -59.288 Base-Backbone interact. energy: -0.201 local terms energy: -75.949761 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -136.651055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.651055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.651055 (E_RNA) where: Base-Base interactions energy: -58.613 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.806 local terms energy: -77.232466 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -189.753141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.753141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.753141 (E_RNA) where: Base-Base interactions energy: -122.005 where: short stacking energy: -54.797 Base-Backbone interact. energy: -0.120 local terms energy: -67.628957 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.444816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.444816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.444816 (E_RNA) where: Base-Base interactions energy: -47.585 where: short stacking energy: -43.966 Base-Backbone interact. energy: 0.063 local terms energy: -70.922533 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -368.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054515 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.145 local terms energy: -122.088343 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -365.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.656055 (E_RNA) where: Base-Base interactions energy: -262.675 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.579 local terms energy: -102.401575 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -26.381 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -344.931144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.931144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931144 (E_RNA) where: Base-Base interactions energy: -230.929 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.301 local terms energy: -113.700882 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.453 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: 205 Temperature: 1.050000 Total energy: -357.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.803838 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.470 local terms energy: -121.232388 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -333.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.011253 (E_RNA) where: Base-Base interactions energy: -217.870 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.979 local terms energy: -114.162118 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -22.957 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -270.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617386 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -81.332 Base-Backbone interact. energy: -1.757 local terms energy: -92.989452 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -260.105864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.105864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.105864 (E_RNA) where: Base-Base interactions energy: -177.225 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.519 local terms energy: -82.361462 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -13.578 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: 205 Temperature: 1.250000 Total energy: -201.033446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033446 (E_RNA) where: Base-Base interactions energy: -122.246 where: short stacking energy: -50.421 Base-Backbone interact. energy: 0.315 local terms energy: -79.102180 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -160.008473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.008473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.008473 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.421 local terms energy: -75.911828 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -110.382788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.382788 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -40.432 Base-Backbone interact. energy: 1.270 local terms energy: -66.860709 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -364.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.127156 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.834 local terms energy: -107.411644 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -349.200830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.200830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.200830 (E_RNA) where: Base-Base interactions energy: -235.953 where: short stacking energy: -106.168 Base-Backbone interact. energy: -2.927 local terms energy: -110.320872 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -28.473 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -341.271114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.271114 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -105.485 Base-Backbone interact. energy: -0.483 local terms energy: -114.757845 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -28.594 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: 206 Temperature: 1.050000 Total energy: -331.117080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.117080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.117080 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.004 local terms energy: -112.176474 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -324.565880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.565880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.565880 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.217 local terms energy: -99.006784 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -269.502534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502534 (E_RNA) where: Base-Base interactions energy: -179.120 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.116 local terms energy: -90.266465 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -20.935 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -250.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530634 (E_RNA) where: Base-Base interactions energy: -169.739 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.392 local terms energy: -80.399529 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -212.015639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.015639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.015639 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.168 local terms energy: -76.819026 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -123.557557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.557557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.557557 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.289 local terms energy: -71.477131 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -7.949 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -126.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.387690 (E_RNA) where: Base-Base interactions energy: -52.493 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.416 local terms energy: -73.479197 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -363.176178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176178 (E_RNA) where: Base-Base interactions energy: -244.430 where: short stacking energy: -99.079 Base-Backbone interact. energy: -1.278 local terms energy: -117.468351 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -350.150771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.150771 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.006 local terms energy: -105.642181 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -345.189566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.189566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189566 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.243 local terms energy: -102.288049 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -348.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095967 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.133 local terms energy: -118.133914 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -28.732 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -333.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.309478 (E_RNA) where: Base-Base interactions energy: -219.237 where: short stacking energy: -98.278 Base-Backbone interact. energy: -1.314 local terms energy: -112.758556 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -277.269642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269642 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -87.077 Base-Backbone interact. energy: -0.134 local terms energy: -102.178245 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -219.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.995214 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -57.102 Base-Backbone interact. energy: 1.062 local terms energy: -76.489290 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -137.065683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.065683 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.209 local terms energy: -74.849199 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -4.836 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -195.179468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.179468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.179468 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -69.108 Base-Backbone interact. energy: 1.148 local terms energy: -74.534458 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -125.741507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.741507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741507 (E_RNA) where: Base-Base interactions energy: -53.035 where: short stacking energy: -53.035 Base-Backbone interact. energy: -0.459 local terms energy: -72.247437 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -356.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038924 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -100.692 Base-Backbone interact. energy: 0.465 local terms energy: -112.600491 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -356.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.881242 (E_RNA) where: Base-Base interactions energy: -248.966 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.771 local terms energy: -107.144129 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -22.747 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: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -357.839965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.839965 (E_RNA) where: Base-Base interactions energy: -237.051 where: short stacking energy: -111.935 Base-Backbone interact. energy: -2.397 local terms energy: -118.391475 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.203 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -348.965861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965861 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -109.905 Base-Backbone interact. energy: -0.015 local terms energy: -116.424072 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -329.873113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.873113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.873113 (E_RNA) where: Base-Base interactions energy: -218.318 where: short stacking energy: -95.771 Base-Backbone interact. energy: 0.150 local terms energy: -111.705174 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -27.394 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -284.573411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.573411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573411 (E_RNA) where: Base-Base interactions energy: -184.573 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.591 local terms energy: -99.409707 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.322 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -218.179287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179287 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -68.413 Base-Backbone interact. energy: 0.436 local terms energy: -89.217996 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -143.135574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.135574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.135574 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.122 local terms energy: -83.646715 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -201.368935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.368935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.368935 (E_RNA) where: Base-Base interactions energy: -114.544 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.280 local terms energy: -86.544576 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -118.328927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.328927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.328927 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -41.987 Base-Backbone interact. energy: -0.185 local terms energy: -73.982734 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -8.524 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -357.283077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.283077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.283077 (E_RNA) where: Base-Base interactions energy: -233.352 where: short stacking energy: -108.878 Base-Backbone interact. energy: 0.957 local terms energy: -124.887851 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -362.609573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609573 (E_RNA) where: Base-Base interactions energy: -240.945 where: short stacking energy: -117.607 Base-Backbone interact. energy: 0.249 local terms energy: -121.914357 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -33.996 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: 209 Temperature: 1.000000 Total energy: -349.078716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.078716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.078716 (E_RNA) where: Base-Base interactions energy: -240.210 where: short stacking energy: -92.676 Base-Backbone interact. energy: 0.490 local terms energy: -109.359364 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.463 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -339.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.294358 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.779 local terms energy: -110.805552 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -335.020804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.020804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.020804 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -98.883 Base-Backbone interact. energy: 1.103 local terms energy: -110.740753 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -266.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.760085 (E_RNA) where: Base-Base interactions energy: -166.729 where: short stacking energy: -74.836 Base-Backbone interact. energy: -1.171 local terms energy: -98.859533 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.112 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -225.019439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.019439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.019439 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -61.815 Base-Backbone interact. energy: -0.652 local terms energy: -86.220838 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -18.019 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -203.334937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334937 (E_RNA) where: Base-Base interactions energy: -118.140 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.054 local terms energy: -85.140818 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -155.232561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.232561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.232561 (E_RNA) where: Base-Base interactions energy: -72.218 where: short stacking energy: -39.256 Base-Backbone interact. energy: 0.826 local terms energy: -83.840355 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -7.664 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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -116.325610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.325610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.325610 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -37.384 Base-Backbone interact. energy: 1.022 local terms energy: -74.069846 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -364.949250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.949250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.949250 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -119.744 Base-Backbone interact. energy: 3.035 local terms energy: -128.662741 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -358.012226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.012226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.012226 (E_RNA) where: Base-Base interactions energy: -236.143 where: short stacking energy: -113.215 Base-Backbone interact. energy: -2.577 local terms energy: -119.292282 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.505 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: 210 Temperature: 1.000000 Total energy: -356.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302620 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.201 local terms energy: -109.434286 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -333.301237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.301237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.301237 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.346 local terms energy: -104.814579 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -267.947826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.947826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947826 (E_RNA) where: Base-Base interactions energy: -172.594 where: short stacking energy: -74.204 Base-Backbone interact. energy: 0.205 local terms energy: -95.558639 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -314.341371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341371 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.266 local terms energy: -104.658608 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -224.874300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.874300 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -61.431 Base-Backbone interact. energy: 0.489 local terms energy: -82.801939 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -13.740 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -217.981916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.981916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981916 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -66.611 Base-Backbone interact. energy: 0.325 local terms energy: -85.508147 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -125.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.360132 (E_RNA) where: Base-Base interactions energy: -46.627 where: short stacking energy: -38.257 Base-Backbone interact. energy: 0.583 local terms energy: -79.316492 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -121.601231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601231 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.450 local terms energy: -78.484133 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -3.656 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -363.888521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888521 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -113.274 Base-Backbone interact. energy: 0.640 local terms energy: -117.901843 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -373.934276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.934276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.934276 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -108.331 Base-Backbone interact. energy: -1.078 local terms energy: -108.608960 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -27.366 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -334.813541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.813541 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.590 local terms energy: -100.213448 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -332.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.374904 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.054 local terms energy: -112.183514 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -283.383037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.383037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.383037 (E_RNA) where: Base-Base interactions energy: -181.664 where: short stacking energy: -87.642 Base-Backbone interact. energy: -1.312 local terms energy: -100.407347 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -311.416366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.416366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.416366 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -98.396 Base-Backbone interact. energy: 1.878 local terms energy: -103.043164 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -233.566481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.566481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566481 (E_RNA) where: Base-Base interactions energy: -146.409 where: short stacking energy: -59.588 Base-Backbone interact. energy: -1.076 local terms energy: -86.082345 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -232.983184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.983184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.983184 (E_RNA) where: Base-Base interactions energy: -143.248 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.096 local terms energy: -89.638643 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -117.653944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.653944 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.161 local terms energy: -73.991270 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -5.027 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -130.541098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.541098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.541098 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.077 local terms energy: -81.768546 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -4.014 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -374.505261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.505261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.505261 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.611 local terms energy: -116.552466 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -351.229495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.229495 (E_RNA) where: Base-Base interactions energy: -248.686 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.560 local terms energy: -101.983257 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -346.823626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.823626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.823626 (E_RNA) where: Base-Base interactions energy: -237.804 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.334 local terms energy: -108.685825 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -26.607 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -332.920301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.920301 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.363 local terms energy: -115.740406 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -23.679 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -326.489051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.489051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.489051 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.019 local terms energy: -104.591340 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -23.265 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -273.698870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.698870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.698870 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.141 local terms energy: -84.395086 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -243.539935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.539935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.539935 (E_RNA) where: Base-Base interactions energy: -155.144 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.373 local terms energy: -88.022678 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -214.290273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.290273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290273 (E_RNA) where: Base-Base interactions energy: -133.614 where: short stacking energy: -56.520 Base-Backbone interact. energy: 2.313 local terms energy: -82.989008 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -122.294370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.294370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.294370 (E_RNA) where: Base-Base interactions energy: -51.819 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.112 local terms energy: -70.363253 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -113.844873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.844873 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.350 local terms energy: -63.399191 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -373.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.256907 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.344 local terms energy: -120.594354 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.954 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -346.587254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.587254 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -108.317 Base-Backbone interact. energy: 1.939 local terms energy: -113.327083 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -346.750300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750300 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -103.120 Base-Backbone interact. energy: -1.435 local terms energy: -122.245379 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -332.937536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.937536 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.634 local terms energy: -109.000099 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -319.409473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.409473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.409473 (E_RNA) where: Base-Base interactions energy: -221.610 where: short stacking energy: -101.238 Base-Backbone interact. energy: 1.340 local terms energy: -99.140031 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -267.509336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509336 (E_RNA) where: Base-Base interactions energy: -174.619 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.828 local terms energy: -92.062720 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -243.399043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.399043 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.964 local terms energy: -91.192408 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -14.146 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -225.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565763 (E_RNA) where: Base-Base interactions energy: -132.538 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.224 local terms energy: -92.803837 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -125.297324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297324 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.533 local terms energy: -75.945399 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -109.994044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.994044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994044 (E_RNA) where: Base-Base interactions energy: -34.194 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.144 local terms energy: -75.656547 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -3.996 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -374.904057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.904057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.904057 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.830 local terms energy: -117.310673 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -338.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.433438 (E_RNA) where: Base-Base interactions energy: -229.314 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.229 local terms energy: -108.890534 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -347.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125713 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.013 local terms energy: -113.161119 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -28.219 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -331.724287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.724287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724287 (E_RNA) where: Base-Base interactions energy: -220.795 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.218 local terms energy: -110.711099 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.692 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -330.832449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832449 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.062 local terms energy: -105.908313 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -283.767911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.767911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767911 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.548 local terms energy: -101.235918 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -247.411647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.411647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.411647 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.162 local terms energy: -80.042451 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -220.659057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659057 (E_RNA) where: Base-Base interactions energy: -135.077 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.284 local terms energy: -85.297538 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -13.337 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -123.531357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.531357 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.296 local terms energy: -76.361782 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -126.754803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.754803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.754803 (E_RNA) where: Base-Base interactions energy: -50.601 where: short stacking energy: -39.126 Base-Backbone interact. energy: -1.320 local terms energy: -74.833717 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -379.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570347 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.232 local terms energy: -116.605718 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -353.371535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.371535 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.237 local terms energy: -117.304283 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -342.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553947 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.074 local terms energy: -109.028662 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -25.892 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -327.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995516 (E_RNA) where: Base-Base interactions energy: -224.484 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.551 local terms energy: -102.961415 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -329.678709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.678709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.678709 (E_RNA) where: Base-Base interactions energy: -218.415 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.134 local terms energy: -111.129557 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -29.704 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -265.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.976219 (E_RNA) where: Base-Base interactions energy: -171.452 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.478 local terms energy: -94.045756 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -216.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.586558 (E_RNA) where: Base-Base interactions energy: -125.694 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.026 local terms energy: -90.865985 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -192.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.463650 (E_RNA) where: Base-Base interactions energy: -112.163 where: short stacking energy: -63.500 Base-Backbone interact. energy: 0.667 local terms energy: -80.967051 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -7.719 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -182.884936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.884936 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -59.281 Base-Backbone interact. energy: -0.347 local terms energy: -82.215187 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -113.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.924134 (E_RNA) where: Base-Base interactions energy: -35.147 where: short stacking energy: -35.147 Base-Backbone interact. energy: 0.012 local terms energy: -78.789397 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -385.601845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.601845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601845 (E_RNA) where: Base-Base interactions energy: -265.948 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.246 local terms energy: -119.408160 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -348.259261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259261 (E_RNA) where: Base-Base interactions energy: -232.953 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.168 local terms energy: -115.138394 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -337.674042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.674042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674042 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -100.771 Base-Backbone interact. energy: 0.052 local terms energy: -118.915511 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -29.648 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -340.015995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.015995 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.360 local terms energy: -104.015392 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -29.055 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -330.898078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.898078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.898078 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.034 local terms energy: -106.817549 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -27.855 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -309.773072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773072 (E_RNA) where: Base-Base interactions energy: -216.151 where: short stacking energy: -99.436 Base-Backbone interact. energy: -1.759 local terms energy: -91.863039 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -213.534968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.534968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.534968 (E_RNA) where: Base-Base interactions energy: -118.450 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.267 local terms energy: -94.818202 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -15.851 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -198.027265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.027265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.027265 (E_RNA) where: Base-Base interactions energy: -109.053 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.051 local terms energy: -88.923690 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -171.402245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.402245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.402245 (E_RNA) where: Base-Base interactions energy: -85.744 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.341 local terms energy: -85.317215 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -4.943 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -127.456542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.456542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.456542 (E_RNA) where: Base-Base interactions energy: -57.866 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.068 local terms energy: -69.522431 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -381.561238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.561238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561238 (E_RNA) where: Base-Base interactions energy: -259.257 where: short stacking energy: -103.554 Base-Backbone interact. energy: -2.634 local terms energy: -119.669712 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -353.046297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046297 (E_RNA) where: Base-Base interactions energy: -241.429 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.181 local terms energy: -111.436221 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -31.135 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -331.479386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.479386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.479386 (E_RNA) where: Base-Base interactions energy: -216.742 where: short stacking energy: -95.369 Base-Backbone interact. energy: 0.015 local terms energy: -114.752702 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -335.082848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.082848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.082848 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.193 local terms energy: -108.479342 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -324.495715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495715 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -90.708 Base-Backbone interact. energy: -0.478 local terms energy: -117.297890 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.765 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -295.201804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.201804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.201804 (E_RNA) where: Base-Base interactions energy: -193.386 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.166 local terms energy: -101.650009 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -20.928 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -214.862444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.862444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.862444 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.462 local terms energy: -86.697814 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -204.557916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.557916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.557916 (E_RNA) where: Base-Base interactions energy: -113.309 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.439 local terms energy: -90.809603 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -6.836 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -177.426607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.426607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426607 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.311 local terms energy: -85.095066 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -122.481734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.481734 (E_RNA) where: Base-Base interactions energy: -52.076 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.426 local terms energy: -69.980108 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -374.410119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.410119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.410119 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -97.289 Base-Backbone interact. energy: -1.714 local terms energy: -115.972839 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -343.818619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.818619 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.203 local terms energy: -113.740776 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -24.664 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -325.994131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.994131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.994131 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.122 local terms energy: -101.492841 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -339.153052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153052 (E_RNA) where: Base-Base interactions energy: -229.867 where: short stacking energy: -102.460 Base-Backbone interact. energy: 1.835 local terms energy: -111.121271 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -314.759885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.759885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.759885 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.018 local terms energy: -98.526402 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -313.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.663896 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.918 local terms energy: -96.325712 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -24.046 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -213.544081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.544081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.544081 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.177 local terms energy: -99.483870 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -15.281 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -205.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774431 (E_RNA) where: Base-Base interactions energy: -117.694 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.314 local terms energy: -87.766234 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -184.991523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.991523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991523 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.040 local terms energy: -78.757243 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -8.406 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.665996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.665996 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -34.395 Base-Backbone interact. energy: -0.402 local terms energy: -65.546800 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -384.687885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687885 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -107.883 Base-Backbone interact. energy: -1.854 local terms energy: -116.775024 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.626 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: 219 Temperature: 0.950000 Total energy: -354.107278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.107278 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.354 local terms energy: -117.073288 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -342.487552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.487552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.487552 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.145 local terms energy: -109.939989 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -328.804303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.804303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.804303 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.433 local terms energy: -101.704132 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -313.372186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.372186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.372186 (E_RNA) where: Base-Base interactions energy: -196.628 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.210 local terms energy: -116.534218 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.852 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -311.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.577129 (E_RNA) where: Base-Base interactions energy: -206.153 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.333 local terms energy: -105.090938 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -17.164 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -215.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892405 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -52.914 Base-Backbone interact. energy: -1.829 local terms energy: -86.247293 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -11.203 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -202.331393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.331393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.331393 (E_RNA) where: Base-Base interactions energy: -119.877 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.144 local terms energy: -82.310172 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -13.371 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -183.525407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.525407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.525407 (E_RNA) where: Base-Base interactions energy: -112.531 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.727 local terms energy: -70.267495 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.321121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.321121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.321121 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.251 local terms energy: -73.972594 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -0.566 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -371.354189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.354189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.354189 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -105.119 Base-Backbone interact. energy: -1.013 local terms energy: -115.712449 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -27.723 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -342.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.599302 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.524 local terms energy: -107.943372 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -342.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728556 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.117 local terms energy: -106.511141 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -16.680 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -328.952646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.952646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.952646 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.088 local terms energy: -98.128640 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -27.196 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: 220 Temperature: 1.100000 Total energy: -303.322933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.322933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.322933 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -82.576 Base-Backbone interact. energy: -0.920 local terms energy: -94.131867 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.880 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -283.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.782757 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -75.874 Base-Backbone interact. energy: 0.003 local terms energy: -99.845197 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -22.899 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -230.919703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.919703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.919703 (E_RNA) where: Base-Base interactions energy: -142.295 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.044 local terms energy: -88.580837 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -197.297619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.297619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.297619 (E_RNA) where: Base-Base interactions energy: -122.256 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.881 local terms energy: -74.161007 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -116.423760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.423760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.423760 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.391 local terms energy: -77.640273 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -5.910 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -175.249571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.249571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.249571 (E_RNA) where: Base-Base interactions energy: -103.244 where: short stacking energy: -50.695 Base-Backbone interact. energy: 0.026 local terms energy: -72.032238 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -372.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053150 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -99.597 Base-Backbone interact. energy: -0.589 local terms energy: -121.555866 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -27.381 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -343.360206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.360206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360206 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.103 local terms energy: -114.806721 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.841 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -328.829828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.829828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.829828 (E_RNA) where: Base-Base interactions energy: -216.648 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.030 local terms energy: -112.151646 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -22.652 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -335.092802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092802 (E_RNA) where: Base-Base interactions energy: -229.432 where: short stacking energy: -100.448 Base-Backbone interact. energy: 1.743 local terms energy: -107.402950 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -323.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.456381 (E_RNA) where: Base-Base interactions energy: -216.716 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.531 local terms energy: -106.209619 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -24.576 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -230.660346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.660346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.660346 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -67.324 Base-Backbone interact. energy: 0.566 local terms energy: -81.286005 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -14.858 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -270.162878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.162878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162878 (E_RNA) where: Base-Base interactions energy: -179.061 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.303 local terms energy: -90.798950 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -18.327 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -144.176878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.176878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.176878 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -46.508 Base-Backbone interact. energy: -0.262 local terms energy: -92.586731 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -13.480 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -186.444340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.444340 (E_RNA) where: Base-Base interactions energy: -107.576 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.170 local terms energy: -78.698284 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -12.735 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -179.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.248223 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.355 local terms energy: -75.532310 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -376.356514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.356514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.356514 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -100.866 Base-Backbone interact. energy: -1.204 local terms energy: -117.324406 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -28.982 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -342.168184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.168184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.168184 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.004 local terms energy: -114.732722 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -341.000725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.000725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000725 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -105.291 Base-Backbone interact. energy: 0.308 local terms energy: -110.223985 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -333.238142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.238142 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.634 local terms energy: -108.094508 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -307.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.001606 (E_RNA) where: Base-Base interactions energy: -215.125 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.170 local terms energy: -91.705821 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -238.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.958701 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.792 local terms energy: -95.340592 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -22.035 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -278.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.815858 (E_RNA) where: Base-Base interactions energy: -177.023 where: short stacking energy: -84.556 Base-Backbone interact. energy: -1.336 local terms energy: -100.456740 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -132.515037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.515037 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.312 local terms energy: -77.883212 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -214.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252302 (E_RNA) where: Base-Base interactions energy: -134.479 where: short stacking energy: -57.703 Base-Backbone interact. energy: -1.586 local terms energy: -78.187476 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -9.117 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -195.884914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.884914 (E_RNA) where: Base-Base interactions energy: -124.045 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.076 local terms energy: -71.764249 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -376.370658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.370658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.370658 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.845 local terms energy: -116.828715 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -26.310 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -346.008324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008324 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.002 local terms energy: -118.062770 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -341.546965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.546965 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.882 local terms energy: -108.585741 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -335.042629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042629 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.263 local terms energy: -109.595057 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -28.760 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -323.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909092 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.236 local terms energy: -109.862931 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -269.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567143 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.239 local terms energy: -84.855057 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -15.863 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -225.717816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.717816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.717816 (E_RNA) where: Base-Base interactions energy: -139.844 where: short stacking energy: -71.680 Base-Backbone interact. energy: 1.887 local terms energy: -87.760664 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -16.670 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -221.641455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.641455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.641455 (E_RNA) where: Base-Base interactions energy: -134.030 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.620 local terms energy: -86.991364 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -128.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.590812 (E_RNA) where: Base-Base interactions energy: -51.069 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.212 local terms energy: -77.310130 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -193.251967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.251967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.251967 (E_RNA) where: Base-Base interactions energy: -117.032 where: short stacking energy: -57.011 Base-Backbone interact. energy: 0.161 local terms energy: -76.380432 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -356.848968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.848968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848968 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -109.171 Base-Backbone interact. energy: -1.068 local terms energy: -116.688921 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -30.264 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -366.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.567684 (E_RNA) where: Base-Base interactions energy: -251.577 where: short stacking energy: -105.203 Base-Backbone interact. energy: -1.212 local terms energy: -113.778863 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -345.198982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.198982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.198982 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -109.671 Base-Backbone interact. energy: 0.434 local terms energy: -105.115288 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -338.567576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.567576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567576 (E_RNA) where: Base-Base interactions energy: -229.990 where: short stacking energy: -104.294 Base-Backbone interact. energy: 0.968 local terms energy: -109.545838 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.774 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -291.387476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.387476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.387476 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.130 local terms energy: -100.559045 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -314.091386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.091386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.091386 (E_RNA) where: Base-Base interactions energy: -211.126 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.225 local terms energy: -102.739992 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -27.463 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -205.608980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608980 (E_RNA) where: Base-Base interactions energy: -139.490 where: short stacking energy: -55.970 Base-Backbone interact. energy: -1.720 local terms energy: -64.399842 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -195.479967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.479967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.479967 (E_RNA) where: Base-Base interactions energy: -117.192 where: short stacking energy: -67.382 Base-Backbone interact. energy: 1.972 local terms energy: -80.259952 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -210.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459232 (E_RNA) where: Base-Base interactions energy: -133.511 where: short stacking energy: -65.026 Base-Backbone interact. energy: 0.845 local terms energy: -77.793046 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -17.848 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -141.339751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.339751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.339751 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -53.792 Base-Backbone interact. energy: 0.256 local terms energy: -77.911289 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -12.240 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -366.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671088 (E_RNA) where: Base-Base interactions energy: -250.548 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.457 local terms energy: -115.665815 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -30.068 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: 225 Temperature: 0.950000 Total energy: -362.603364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.603364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.603364 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.782 local terms energy: -114.234948 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -23.634 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -339.857555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.857555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.857555 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.253 local terms energy: -115.006642 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -28.299 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -331.803821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.803821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.803821 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -98.358 Base-Backbone interact. energy: 0.345 local terms energy: -115.245671 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -28.114 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -294.915674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.915674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915674 (E_RNA) where: Base-Base interactions energy: -188.389 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.150 local terms energy: -106.376624 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -323.848169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.848169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.848169 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -99.546 Base-Backbone interact. energy: 1.078 local terms energy: -108.947684 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -210.002291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.002291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.002291 (E_RNA) where: Base-Base interactions energy: -126.687 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.288 local terms energy: -83.027344 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -232.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.464999 (E_RNA) where: Base-Base interactions energy: -146.073 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.771 local terms energy: -85.620347 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -200.349468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349468 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.079 local terms energy: -80.933789 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.552290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.552290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.552290 (E_RNA) where: Base-Base interactions energy: -42.468 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.184 local terms energy: -66.900838 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -358.899937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.899937 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -105.343 Base-Backbone interact. energy: -1.187 local terms energy: -108.975637 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -24.372 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -360.873049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873049 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -99.470 Base-Backbone interact. energy: -1.180 local terms energy: -111.327093 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -352.690985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.690985 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.228 local terms energy: -107.456608 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.836 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -328.650332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.650332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.650332 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.134 local terms energy: -112.739864 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -336.314333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.314333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314333 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.889 local terms energy: -113.053878 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.014 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -275.696694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.696694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696694 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -87.122 Base-Backbone interact. energy: 0.823 local terms energy: -97.429538 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.955 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -208.349793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.349793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.349793 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.157 local terms energy: -91.985802 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -198.835008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.835008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.835008 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.731 local terms energy: -85.149914 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -189.638138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638138 (E_RNA) where: Base-Base interactions energy: -127.632 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.596 local terms energy: -61.410123 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.401520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.401520 (E_RNA) where: Base-Base interactions energy: -40.735 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.324 local terms energy: -75.341733 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -6.996 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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -358.726388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.726388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.726388 (E_RNA) where: Base-Base interactions energy: -239.541 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.610 local terms energy: -118.575465 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -364.697368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.697368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.697368 (E_RNA) where: Base-Base interactions energy: -251.959 where: short stacking energy: -103.136 Base-Backbone interact. energy: -1.333 local terms energy: -111.406164 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -348.881937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.881937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.881937 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.012 local terms energy: -117.923980 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -343.041240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.041240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.041240 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.212 local terms energy: -115.427445 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -325.503672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.503672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.503672 (E_RNA) where: Base-Base interactions energy: -220.144 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.301 local terms energy: -105.058458 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -26.377 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -271.562320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.562320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.562320 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.177 local terms energy: -82.718467 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -11.604 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -214.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.033893 (E_RNA) where: Base-Base interactions energy: -125.727 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.125 local terms energy: -88.181832 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -217.978348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.978348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.978348 (E_RNA) where: Base-Base interactions energy: -136.503 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.866 local terms energy: -80.609284 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -183.194277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.194277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.194277 (E_RNA) where: Base-Base interactions energy: -92.482 where: short stacking energy: -42.919 Base-Backbone interact. energy: -0.218 local terms energy: -90.494672 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -122.834041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.834041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.834041 (E_RNA) where: Base-Base interactions energy: -54.614 where: short stacking energy: -44.051 Base-Backbone interact. energy: 0.294 local terms energy: -68.513607 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -374.648426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648426 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.531 local terms energy: -122.416632 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.922 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -362.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.681180 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -115.201 Base-Backbone interact. energy: 0.566 local terms energy: -121.993009 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -33.394 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: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -348.806537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806537 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -100.064 Base-Backbone interact. energy: 1.061 local terms energy: -113.542255 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -336.664389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.664389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.664389 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.112 local terms energy: -106.855431 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -329.455400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.455400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.455400 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -96.181 Base-Backbone interact. energy: 3.494 local terms energy: -117.769050 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -286.084924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.084924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.084924 (E_RNA) where: Base-Base interactions energy: -197.775 where: short stacking energy: -88.140 Base-Backbone interact. energy: 2.084 local terms energy: -90.393992 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -19.682 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -203.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901271 (E_RNA) where: Base-Base interactions energy: -126.761 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.106 local terms energy: -77.034347 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -211.592058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592058 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.033 local terms energy: -88.836300 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -19.796 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -163.728564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.728564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.728564 (E_RNA) where: Base-Base interactions energy: -100.244 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.350 local terms energy: -63.134457 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -5.685 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -112.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.837235 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.608 local terms energy: -70.516579 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -385.084273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.084273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.084273 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.352 local terms energy: -120.358331 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.094 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -351.663874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.663874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663874 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.801 local terms energy: -116.348334 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -343.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095114 (E_RNA) where: Base-Base interactions energy: -230.312 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.400 local terms energy: -112.382824 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -323.138298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.138298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.138298 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -92.570 Base-Backbone interact. energy: -1.082 local terms energy: -104.218926 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -327.641018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.641018 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -97.099 Base-Backbone interact. energy: -1.466 local terms energy: -103.413556 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -295.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.740657 (E_RNA) where: Base-Base interactions energy: -201.365 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.363 local terms energy: -94.013259 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -14.527 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -234.307248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.307248 (E_RNA) where: Base-Base interactions energy: -146.247 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.267 local terms energy: -87.793166 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -203.087906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.087906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.087906 (E_RNA) where: Base-Base interactions energy: -120.230 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.011 local terms energy: -82.846760 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -125.644155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.644155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.644155 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.259 local terms energy: -72.213880 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -114.011567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.011567 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.797 local terms energy: -72.772806 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -373.143117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.143117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143117 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -106.135 Base-Backbone interact. energy: -0.373 local terms energy: -112.559044 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -358.619563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.619563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.619563 (E_RNA) where: Base-Base interactions energy: -244.276 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.027 local terms energy: -114.316738 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -345.033443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.033443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.033443 (E_RNA) where: Base-Base interactions energy: -234.619 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.682 local terms energy: -109.731916 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -316.686783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686783 (E_RNA) where: Base-Base interactions energy: -218.473 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.154 local terms energy: -98.060163 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -320.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.096426 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -96.746 Base-Backbone interact. energy: -1.071 local terms energy: -98.678290 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -285.314352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.314352 (E_RNA) where: Base-Base interactions energy: -179.504 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.042 local terms energy: -105.767626 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -211.124233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.124233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.124233 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.616 local terms energy: -82.415342 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -213.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.291862 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -73.700 Base-Backbone interact. energy: 0.705 local terms energy: -77.834142 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.896 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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -114.313944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.313944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.313944 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.590 local terms energy: -73.522087 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -2.275 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -123.973244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.973244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.973244 (E_RNA) where: Base-Base interactions energy: -51.480 where: short stacking energy: -50.510 Base-Backbone interact. energy: 2.562 local terms energy: -75.055158 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -10.018 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -375.070539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.070539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.070539 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.572 local terms energy: -114.386852 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -362.053376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.053376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053376 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -113.071 Base-Backbone interact. energy: 0.635 local terms energy: -116.909984 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -31.441 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -346.408332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408332 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -112.063 Base-Backbone interact. energy: 0.227 local terms energy: -113.804730 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -33.016 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -328.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.084144 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -110.056 Base-Backbone interact. energy: 0.039 local terms energy: -97.863364 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -27.308 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -320.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.947471 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.182 local terms energy: -103.604978 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -230.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869404 (E_RNA) where: Base-Base interactions energy: -132.830 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.031 local terms energy: -98.008446 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -272.983456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.983456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.983456 (E_RNA) where: Base-Base interactions energy: -169.149 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.124 local terms energy: -103.710050 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -188.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.679041 (E_RNA) where: Base-Base interactions energy: -108.705 where: short stacking energy: -65.408 Base-Backbone interact. energy: 2.035 local terms energy: -82.009497 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -146.924241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.924241 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -37.877 Base-Backbone interact. energy: -1.004 local terms energy: -63.336149 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -120.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.489409 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.097 local terms energy: -72.415318 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -368.857418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.857418 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -121.689 Base-Backbone interact. energy: -0.481 local terms energy: -121.596701 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -371.483249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.483249 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.784 local terms energy: -116.462614 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -347.430876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.430876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.430876 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.036 local terms energy: -116.447050 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -27.377 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -330.506984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.506984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.506984 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -91.800 Base-Backbone interact. energy: -0.318 local terms energy: -109.117218 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -321.057947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.057947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.057947 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.711 local terms energy: -96.788323 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -30.385 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -252.787948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.787948 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.323 local terms energy: -81.859422 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -265.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.335396 (E_RNA) where: Base-Base interactions energy: -165.732 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.057 local terms energy: -99.547026 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -209.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991342 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.428 local terms energy: -77.332697 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -11.327 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -134.036852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.036852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.036852 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.331 local terms energy: -82.456765 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -12.984 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.720334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.720334 (E_RNA) where: Base-Base interactions energy: -31.332 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.848 local terms energy: -73.540625 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -368.478918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.478918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.478918 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.715 local terms energy: -111.796403 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -29.678 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -342.510266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.510266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.510266 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -109.908 Base-Backbone interact. energy: -1.004 local terms energy: -103.576134 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -360.807100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.807100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807100 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.816 local terms energy: -115.998134 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -326.666430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666430 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.195 local terms energy: -109.510670 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -331.798513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.798513 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -93.352 Base-Backbone interact. energy: -1.013 local terms energy: -103.561982 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -22.978 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -289.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.716641 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.090 local terms energy: -95.655262 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -263.970726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.970726 (E_RNA) where: Base-Base interactions energy: -176.256 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.053 local terms energy: -87.661849 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -215.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.745323 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -71.234 Base-Backbone interact. energy: -0.576 local terms energy: -81.206203 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.167 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -126.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.830177 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -30.664 Base-Backbone interact. energy: 0.165 local terms energy: -75.356186 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -125.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603596 (E_RNA) where: Base-Base interactions energy: -62.607 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.083 local terms energy: -62.913881 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -360.726886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.726886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.726886 (E_RNA) where: Base-Base interactions energy: -239.741 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.269 local terms energy: -120.717071 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -349.532923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.532923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.532923 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.878 local terms energy: -114.409300 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -356.338097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.338097 (E_RNA) where: Base-Base interactions energy: -240.627 where: short stacking energy: -98.166 Base-Backbone interact. energy: -1.105 local terms energy: -114.605295 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -328.934521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.934521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.934521 (E_RNA) where: Base-Base interactions energy: -219.072 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.763 local terms energy: -109.099177 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -20.948 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -330.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.383109 (E_RNA) where: Base-Base interactions energy: -222.815 where: short stacking energy: -90.623 Base-Backbone interact. energy: 0.604 local terms energy: -108.172019 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -30.825 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -290.442401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.442401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.442401 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.034 local terms energy: -98.381339 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -21.887 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -219.949235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.949235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.949235 (E_RNA) where: Base-Base interactions energy: -130.844 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.638 local terms energy: -88.466596 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -14.990 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: 234 Temperature: 1.250000 Total energy: -268.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.068439 (E_RNA) where: Base-Base interactions energy: -177.855 where: short stacking energy: -80.325 Base-Backbone interact. energy: 0.532 local terms energy: -90.744810 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -20.569 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -111.295617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.295617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295617 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -43.630 Base-Backbone interact. energy: 0.357 local terms energy: -67.595039 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -172.779019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.779019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.779019 (E_RNA) where: Base-Base interactions energy: -100.525 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.241 local terms energy: -72.012716 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -359.768499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.768499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768499 (E_RNA) where: Base-Base interactions energy: -238.568 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.142 local terms energy: -121.058604 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.107 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -374.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.438531 (E_RNA) where: Base-Base interactions energy: -262.706 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.143 local terms energy: -111.590509 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -354.910763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.910763 (E_RNA) where: Base-Base interactions energy: -241.095 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.121 local terms energy: -113.694658 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -322.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070268 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.456 local terms energy: -109.224817 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -324.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.994511 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -99.605 Base-Backbone interact. energy: -0.149 local terms energy: -99.239859 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -316.034469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.034469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.034469 (E_RNA) where: Base-Base interactions energy: -208.954 where: short stacking energy: -87.052 Base-Backbone interact. energy: 2.040 local terms energy: -109.120361 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -204.246861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.246861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246861 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.258 local terms energy: -78.302604 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -272.396487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.396487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.396487 (E_RNA) where: Base-Base interactions energy: -175.908 where: short stacking energy: -74.602 Base-Backbone interact. energy: 2.154 local terms energy: -98.642674 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -134.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.344299 (E_RNA) where: Base-Base interactions energy: -56.905 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.794 local terms energy: -76.645792 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -161.443425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.443425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.443425 (E_RNA) where: Base-Base interactions energy: -74.752 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.304 local terms energy: -86.386743 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -376.871864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.871864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.871864 (E_RNA) where: Base-Base interactions energy: -258.333 where: short stacking energy: -102.683 Base-Backbone interact. energy: -1.113 local terms energy: -117.425198 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -346.053678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.053678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.053678 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.204 local terms energy: -110.262232 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -350.838350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838350 (E_RNA) where: Base-Base interactions energy: -244.836 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.534 local terms energy: -105.468413 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -340.731618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.731618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.731618 (E_RNA) where: Base-Base interactions energy: -218.948 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.278 local terms energy: -121.505291 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -27.148 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -331.543917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.543917 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.132 local terms energy: -108.542815 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -31.596 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -328.799159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.799159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.799159 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.172 local terms energy: -105.756694 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -24.086 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -282.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534222 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.132 local terms energy: -98.844806 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -187.761019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.761019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761019 (E_RNA) where: Base-Base interactions energy: -112.651 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.584 local terms energy: -74.526678 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -172.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.682208 (E_RNA) where: Base-Base interactions energy: -102.188 where: short stacking energy: -45.823 Base-Backbone interact. energy: -0.177 local terms energy: -70.316795 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -120.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.563279 (E_RNA) where: Base-Base interactions energy: -56.292 where: short stacking energy: -52.221 Base-Backbone interact. energy: 1.127 local terms energy: -65.398811 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -376.192543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192543 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -98.117 Base-Backbone interact. energy: -0.676 local terms energy: -117.446733 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.117 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -366.971210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.971210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971210 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.015 local terms energy: -123.507368 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -347.423155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423155 (E_RNA) where: Base-Base interactions energy: -234.799 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.856 local terms energy: -111.767808 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -333.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103876 (E_RNA) where: Base-Base interactions energy: -218.065 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.318 local terms energy: -114.721308 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -331.735243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.735243 (E_RNA) where: Base-Base interactions energy: -224.581 where: short stacking energy: -93.583 Base-Backbone interact. energy: -0.206 local terms energy: -106.948317 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -334.493661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.493661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.493661 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.811 local terms energy: -100.473718 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -265.305393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.305393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.305393 (E_RNA) where: Base-Base interactions energy: -168.077 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.988 local terms energy: -96.239792 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -191.218801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.218801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.218801 (E_RNA) where: Base-Base interactions energy: -117.756 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.531 local terms energy: -72.931266 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -201.667120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.667120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.667120 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.346 local terms energy: -77.279363 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -107.273938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.273938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.273938 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -25.181 Base-Backbone interact. energy: -0.415 local terms energy: -75.759826 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -381.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.883427 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.914 local terms energy: -116.657411 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -353.343726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.343726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.343726 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.323 local terms energy: -117.703304 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -334.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.690469 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.120 local terms energy: -106.949798 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -29.907 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -348.504054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.504054 (E_RNA) where: Base-Base interactions energy: -233.381 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.034 local terms energy: -115.089128 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -24.752 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -345.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.610321 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.176 local terms energy: -87.070440 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -312.946500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.946500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.946500 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.439 local terms energy: -106.272568 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -268.998521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.998521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.998521 (E_RNA) where: Base-Base interactions energy: -172.741 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.547 local terms energy: -95.710908 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -193.782668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.782668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.782668 (E_RNA) where: Base-Base interactions energy: -108.334 where: short stacking energy: -62.448 Base-Backbone interact. energy: 1.237 local terms energy: -86.685949 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -120.310356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.310356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.310356 (E_RNA) where: Base-Base interactions energy: -50.149 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.266 local terms energy: -69.895034 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -174.505914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.505914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.505914 (E_RNA) where: Base-Base interactions energy: -94.634 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.346 local terms energy: -79.525715 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -377.716266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716266 (E_RNA) where: Base-Base interactions energy: -267.388 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.470 local terms energy: -109.858489 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -353.654688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.654688 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.247 local terms energy: -123.402570 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -346.260845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.260845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260845 (E_RNA) where: Base-Base interactions energy: -233.271 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.311 local terms energy: -112.679261 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -30.855 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -354.340489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.340489 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.112 local terms energy: -94.361603 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -9.136 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -339.279417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.279417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.279417 (E_RNA) where: Base-Base interactions energy: -224.861 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.143 local terms energy: -114.274786 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -328.432629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.432629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432629 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -89.181 Base-Backbone interact. energy: 0.743 local terms energy: -107.086744 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -260.068661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.068661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.068661 (E_RNA) where: Base-Base interactions energy: -171.052 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.160 local terms energy: -88.856505 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -223.910031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.910031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.910031 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.275 local terms energy: -83.786559 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -15.345 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -152.299769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.299769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.299769 (E_RNA) where: Base-Base interactions energy: -80.179 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.362 local terms energy: -71.758619 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -163.509600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509600 (E_RNA) where: Base-Base interactions energy: -97.047 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.538 local terms energy: -65.924664 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -14.474 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -367.326691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.326691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.326691 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -100.410 Base-Backbone interact. energy: -0.375 local terms energy: -104.238079 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -25.404 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -359.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.853511 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.021 local terms energy: -116.189474 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.555 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -351.085944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.085944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.085944 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.186 local terms energy: -103.381044 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -22.071 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -348.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.189287 (E_RNA) where: Base-Base interactions energy: -237.624 where: short stacking energy: -111.789 Base-Backbone interact. energy: -1.045 local terms energy: -109.520926 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -336.875275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.875275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.875275 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -106.264 Base-Backbone interact. energy: -1.028 local terms energy: -104.092638 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -27.818 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -331.055081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.055081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.055081 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.011 local terms energy: -98.089765 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -222.609221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.609221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609221 (E_RNA) where: Base-Base interactions energy: -131.963 where: short stacking energy: -68.563 Base-Backbone interact. energy: 0.153 local terms energy: -90.799413 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -262.878008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878008 (E_RNA) where: Base-Base interactions energy: -159.496 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.559 local terms energy: -102.823059 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -203.576098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.576098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.576098 (E_RNA) where: Base-Base interactions energy: -131.193 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.129 local terms energy: -72.254265 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -109.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.110965 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.441 local terms energy: -78.376550 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 1.489 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -380.823402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.823402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.823402 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.164 local terms energy: -111.417970 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -30.419 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -354.890802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.890802 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.128 local terms energy: -110.759854 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -351.563183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.563183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.563183 (E_RNA) where: Base-Base interactions energy: -232.803 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.819 local terms energy: -117.940612 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -342.903633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.903633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903633 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -101.565 Base-Backbone interact. energy: 0.902 local terms energy: -109.022657 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -334.503672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503672 (E_RNA) where: Base-Base interactions energy: -226.887 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.028 local terms energy: -107.588209 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -317.221498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.221498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.221498 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.596 local terms energy: -96.927547 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -235.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525760 (E_RNA) where: Base-Base interactions energy: -149.395 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.190 local terms energy: -85.940705 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -263.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.656017 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -80.364 Base-Backbone interact. energy: 0.683 local terms energy: -82.815417 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -17.187 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -197.195826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.195826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.195826 (E_RNA) where: Base-Base interactions energy: -122.325 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.035 local terms energy: -74.836542 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -15.845 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -126.144012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.144012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.144012 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.091 local terms energy: -62.111292 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -0.937 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -363.877194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.877194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.877194 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.679 local terms energy: -107.054919 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -371.477993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.477993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.477993 (E_RNA) where: Base-Base interactions energy: -259.586 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.784 local terms energy: -111.107740 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -351.845325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845325 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.283 local terms energy: -118.217245 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -353.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.846537 (E_RNA) where: Base-Base interactions energy: -233.208 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.877 local terms energy: -119.761585 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -319.729415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.729415 (E_RNA) where: Base-Base interactions energy: -212.573 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.055 local terms energy: -107.101465 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -26.931 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -317.214101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.214101 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.368 local terms energy: -107.163933 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -25.838 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -273.795080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.795080 (E_RNA) where: Base-Base interactions energy: -177.867 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.061 local terms energy: -95.866735 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.473 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -212.715675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.715675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.715675 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.129 local terms energy: -75.198247 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -8.397 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: 242 Temperature: 1.300000 Total energy: -222.573682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.573682 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -74.180 Base-Backbone interact. energy: 0.139 local terms energy: -86.715142 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -141.380752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.380752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.380752 (E_RNA) where: Base-Base interactions energy: -74.753 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.290 local terms energy: -66.337783 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -376.713191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.713191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.713191 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.594 local terms energy: -117.090417 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -372.336417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.336417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.336417 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -104.229 Base-Backbone interact. energy: 0.210 local terms energy: -108.905304 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -354.451115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.451115 (E_RNA) where: Base-Base interactions energy: -237.456 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.204 local terms energy: -116.790754 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -32.530 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -329.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.322682 (E_RNA) where: Base-Base interactions energy: -221.131 where: short stacking energy: -100.891 Base-Backbone interact. energy: 0.140 local terms energy: -108.330997 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -334.897009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.897009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.897009 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -102.387 Base-Backbone interact. energy: 0.141 local terms energy: -112.764602 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -311.259588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.259588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.259588 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.299 local terms energy: -93.991423 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -21.969 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -274.559708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.559708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.559708 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -79.348 Base-Backbone interact. energy: -0.373 local terms energy: -101.401331 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -202.046185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.046185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.046185 (E_RNA) where: Base-Base interactions energy: -119.806 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.132 local terms energy: -82.108348 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -5.477 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -188.399186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.399186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.399186 (E_RNA) where: Base-Base interactions energy: -120.050 where: short stacking energy: -49.263 Base-Backbone interact. energy: -0.294 local terms energy: -68.055734 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -0.618 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -120.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.425558 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -31.829 Base-Backbone interact. energy: -0.131 local terms energy: -77.546946 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -385.346694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.346694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.346694 (E_RNA) where: Base-Base interactions energy: -272.412 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.502 local terms energy: -112.432627 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -24.349 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -362.106931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106931 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.987 local terms energy: -109.732691 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -332.543215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543215 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -95.178 Base-Backbone interact. energy: -1.381 local terms energy: -104.663643 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -348.472350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472350 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.007 local terms energy: -113.557986 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -31.974 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -317.171629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171629 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.031 local terms energy: -107.075075 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -317.452732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.452732 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.096 local terms energy: -101.660673 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -269.211017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.211017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.211017 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.246 local terms energy: -83.158624 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -13.611 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -225.394011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.394011 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.112 local terms energy: -87.497057 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -203.525233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.525233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525233 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.382 local terms energy: -88.372440 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -114.665161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.665161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.665161 (E_RNA) where: Base-Base interactions energy: -48.058 where: short stacking energy: -30.397 Base-Backbone interact. energy: 1.494 local terms energy: -68.101371 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -381.494637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.494637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.494637 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.409 local terms energy: -117.764981 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.956 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -354.450629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.450629 (E_RNA) where: Base-Base interactions energy: -243.324 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.203 local terms energy: -110.923237 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -364.561340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.561340 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -95.600 Base-Backbone interact. energy: 1.320 local terms energy: -116.523347 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -354.208151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.208151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.208151 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -102.389 Base-Backbone interact. energy: 2.283 local terms energy: -115.967382 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -338.514468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.514468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.514468 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.928 local terms energy: -105.438433 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -268.924558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.924558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.924558 (E_RNA) where: Base-Base interactions energy: -185.971 where: short stacking energy: -77.516 Base-Backbone interact. energy: 0.787 local terms energy: -83.740341 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -302.436511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.436511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.436511 (E_RNA) where: Base-Base interactions energy: -219.507 where: short stacking energy: -100.006 Base-Backbone interact. energy: 4.240 local terms energy: -87.169322 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -27.418 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -207.682749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.682749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.682749 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.473 local terms energy: -72.573436 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -218.623881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623881 (E_RNA) where: Base-Base interactions energy: -153.466 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.012 local terms energy: -65.145665 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -3.457 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -119.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839263 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -41.609 Base-Backbone interact. energy: 0.945 local terms energy: -73.838985 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -4.013 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: 246 Temperature: 0.900000 Total energy: -378.735386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.735386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.735386 (E_RNA) where: Base-Base interactions energy: -264.657 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.408 local terms energy: -113.670351 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -342.645301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.645301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645301 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.986 local terms energy: -101.453816 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -354.285262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.285262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285262 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.278 local terms energy: -110.444044 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -23.421 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -347.421541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421541 (E_RNA) where: Base-Base interactions energy: -225.919 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.965 local terms energy: -120.537988 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -327.385552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.385552 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -98.112 Base-Backbone interact. energy: -2.731 local terms energy: -104.414216 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -267.727393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727393 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -72.386 Base-Backbone interact. energy: -0.152 local terms energy: -101.653040 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -293.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.076250 (E_RNA) where: Base-Base interactions energy: -202.133 where: short stacking energy: -86.783 Base-Backbone interact. energy: -1.087 local terms energy: -89.856546 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -214.589738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.589738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.589738 (E_RNA) where: Base-Base interactions energy: -123.708 where: short stacking energy: -57.134 Base-Backbone interact. energy: 0.223 local terms energy: -91.104322 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -203.503461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503461 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.367 local terms energy: -74.417307 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -6.073 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -108.174476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.174476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.174476 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.416 local terms energy: -72.610386 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -386.664659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.664659 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -110.300 Base-Backbone interact. energy: 0.665 local terms energy: -113.945213 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -362.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551241 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.916 local terms energy: -108.988585 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.407 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -354.560631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.560631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560631 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.638 local terms energy: -116.366487 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -335.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897105 (E_RNA) where: Base-Base interactions energy: -226.185 where: short stacking energy: -101.119 Base-Backbone interact. energy: 0.671 local terms energy: -110.383034 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -26.040 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -330.782563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782563 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -99.205 Base-Backbone interact. energy: -1.057 local terms energy: -106.348450 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -326.295298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.295298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.295298 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.402 local terms energy: -113.479820 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.608 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -252.809990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.809990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.809990 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -71.898 Base-Backbone interact. energy: -0.280 local terms energy: -85.367945 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -200.575886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.575886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.575886 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -62.700 Base-Backbone interact. energy: -1.025 local terms energy: -72.095503 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -205.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.469739 (E_RNA) where: Base-Base interactions energy: -123.393 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.317 local terms energy: -81.760281 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -121.847497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847497 (E_RNA) where: Base-Base interactions energy: -40.039 where: short stacking energy: -34.959 Base-Backbone interact. energy: 0.296 local terms energy: -82.104480 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -374.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.702723 (E_RNA) where: Base-Base interactions energy: -265.846 where: short stacking energy: -98.364 Base-Backbone interact. energy: -0.598 local terms energy: -108.258832 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.315 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: 248 Temperature: 0.950000 Total energy: -387.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.796749 (E_RNA) where: Base-Base interactions energy: -272.334 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.559 local terms energy: -114.904162 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -352.414951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.414951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.414951 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -105.195 Base-Backbone interact. energy: -1.365 local terms energy: -108.124274 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -353.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.696524 (E_RNA) where: Base-Base interactions energy: -234.317 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.491 local terms energy: -118.888621 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -342.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.040570 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.044 local terms energy: -112.090615 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -328.525092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.525092 (E_RNA) where: Base-Base interactions energy: -225.430 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.104 local terms energy: -102.990524 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -268.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.751516 (E_RNA) where: Base-Base interactions energy: -168.320 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.369 local terms energy: -100.062441 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -206.735606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.735606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.735606 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -57.324 Base-Backbone interact. energy: -0.209 local terms energy: -82.221536 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -9.612 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -205.345299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.345299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.345299 (E_RNA) where: Base-Base interactions energy: -120.489 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.255 local terms energy: -84.601964 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -120.730442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.730442 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.385 local terms energy: -72.190736 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -384.000819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.000819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000819 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.347 local terms energy: -111.799924 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -10.771 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -385.104304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104304 (E_RNA) where: Base-Base interactions energy: -267.152 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.010 local terms energy: -117.942996 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -329.875278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.875278 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -86.837 Base-Backbone interact. energy: -0.042 local terms energy: -108.996144 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -24.066 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -344.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.146313 (E_RNA) where: Base-Base interactions energy: -230.003 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.087 local terms energy: -114.055867 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -326.987546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.987546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.987546 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.041 local terms energy: -112.036374 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -323.062403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062403 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.758 local terms energy: -103.075908 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -270.066543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066543 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -74.058 Base-Backbone interact. energy: -0.836 local terms energy: -94.891469 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -14.740 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -231.392434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392434 (E_RNA) where: Base-Base interactions energy: -151.464 where: short stacking energy: -77.465 Base-Backbone interact. energy: -1.321 local terms energy: -78.606875 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -212.919524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.919524 (E_RNA) where: Base-Base interactions energy: -122.066 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.664 local terms energy: -91.517421 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -102.656294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.656294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.656294 (E_RNA) where: Base-Base interactions energy: -28.619 where: short stacking energy: -27.257 Base-Backbone interact. energy: -0.153 local terms energy: -73.884288 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -389.321292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.321292 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.966 local terms energy: -113.771347 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -362.828424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.828424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.828424 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.562 local terms energy: -112.010457 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -349.010472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.010472 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.415 local terms energy: -117.430350 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -326.948334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.948334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.948334 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -91.935 Base-Backbone interact. energy: -1.376 local terms energy: -107.212348 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -329.097843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.097843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.097843 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -90.644 Base-Backbone interact. energy: 0.249 local terms energy: -100.450241 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -322.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957183 (E_RNA) where: Base-Base interactions energy: -220.167 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.085 local terms energy: -102.705571 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -279.261118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.261118 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -80.134 Base-Backbone interact. energy: 0.151 local terms energy: -99.879893 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -242.578240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.578240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.578240 (E_RNA) where: Base-Base interactions energy: -151.918 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.385 local terms energy: -90.275625 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -216.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212418 (E_RNA) where: Base-Base interactions energy: -137.064 where: short stacking energy: -63.587 Base-Backbone interact. energy: 3.209 local terms energy: -82.357532 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -15.656 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -125.216538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.216538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216538 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.722 local terms energy: -74.305020 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -382.388553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.388553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.388553 (E_RNA) where: Base-Base interactions energy: -265.218 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.690 local terms energy: -116.480446 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -364.548147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.548147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.548147 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.879 local terms energy: -108.340047 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -334.526870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.526870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.526870 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.303 local terms energy: -93.726521 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -337.563644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.563644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.563644 (E_RNA) where: Base-Base interactions energy: -225.955 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.264 local terms energy: -111.344283 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -327.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.421097 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -98.017 Base-Backbone interact. energy: -1.256 local terms energy: -101.388435 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -323.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.666904 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.546 local terms energy: -104.904477 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -272.012262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.012262 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.327 local terms energy: -98.315126 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -242.517464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.517464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.517464 (E_RNA) where: Base-Base interactions energy: -156.787 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.241 local terms energy: -85.490101 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -195.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.292603 (E_RNA) where: Base-Base interactions energy: -110.064 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.255 local terms energy: -84.973796 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -104.092187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.092187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.092187 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -35.060 Base-Backbone interact. energy: 1.368 local terms energy: -53.183638 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -383.359287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359287 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.672 local terms energy: -114.944220 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -371.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.906716 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.985 local terms energy: -112.184287 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -357.370191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370191 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.077 local terms energy: -116.901600 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -29.778 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -337.804281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.804281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804281 (E_RNA) where: Base-Base interactions energy: -220.627 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.084 local terms energy: -117.092732 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -334.529262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529262 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -97.522 Base-Backbone interact. energy: -0.258 local terms energy: -103.659377 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -14.903 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -332.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.265507 (E_RNA) where: Base-Base interactions energy: -227.002 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.344 local terms energy: -104.919238 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -29.975 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -294.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.531335 (E_RNA) where: Base-Base interactions energy: -203.853 where: short stacking energy: -84.480 Base-Backbone interact. energy: -1.137 local terms energy: -89.542259 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -272.062086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.062086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.062086 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -83.971 Base-Backbone interact. energy: -0.376 local terms energy: -92.071845 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -213.454795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.454795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.454795 (E_RNA) where: Base-Base interactions energy: -130.266 where: short stacking energy: -64.511 Base-Backbone interact. energy: -1.035 local terms energy: -82.154191 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -103.602415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602415 (E_RNA) where: Base-Base interactions energy: -39.672 where: short stacking energy: -35.355 Base-Backbone interact. energy: 1.547 local terms energy: -65.478034 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.193 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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -389.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.108607 (E_RNA) where: Base-Base interactions energy: -278.525 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.154 local terms energy: -110.429513 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -372.428212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428212 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.399 local terms energy: -117.104382 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -28.707 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -349.525825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.525825 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.076 local terms energy: -114.715496 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -29.022 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -326.029017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.029017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.029017 (E_RNA) where: Base-Base interactions energy: -221.655 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.124 local terms energy: -104.249805 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -329.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.116651 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -98.531 Base-Backbone interact. energy: -2.089 local terms energy: -102.813614 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -22.697 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -315.082944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.082944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.082944 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -84.364 Base-Backbone interact. energy: 0.047 local terms energy: -97.160952 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -312.676883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676883 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.301 local terms energy: -94.623758 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.457 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -201.912130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912130 (E_RNA) where: Base-Base interactions energy: -123.650 where: short stacking energy: -52.752 Base-Backbone interact. energy: -0.313 local terms energy: -77.949603 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.190 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -282.912515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.912515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.912515 (E_RNA) where: Base-Base interactions energy: -189.446 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.076 local terms energy: -93.390116 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -127.073479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.073479 (E_RNA) where: Base-Base interactions energy: -51.404 where: short stacking energy: -28.996 Base-Backbone interact. energy: 0.238 local terms energy: -75.907517 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -0.134 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -393.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.491304 (E_RNA) where: Base-Base interactions energy: -277.842 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.176 local terms energy: -115.473267 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -361.938557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.938557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.938557 (E_RNA) where: Base-Base interactions energy: -253.423 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.296 local terms energy: -108.219120 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -348.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.544918 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.444 local terms energy: -118.370190 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -335.432251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432251 (E_RNA) where: Base-Base interactions energy: -221.004 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.127 local terms energy: -114.301524 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -322.587699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.587699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.587699 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.380 local terms energy: -103.841844 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -298.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359636 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.340 local terms energy: -101.337164 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -301.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.958356 (E_RNA) where: Base-Base interactions energy: -200.867 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.477 local terms energy: -100.614902 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -23.563 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: 254 Temperature: 1.250000 Total energy: -222.374762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.374762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.374762 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.132 local terms energy: -92.774008 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -253.449521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.449521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.449521 (E_RNA) where: Base-Base interactions energy: -163.848 where: short stacking energy: -83.585 Base-Backbone interact. energy: 0.081 local terms energy: -89.682592 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.276 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -110.334282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.334282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.334282 (E_RNA) where: Base-Base interactions energy: -51.397 where: short stacking energy: -42.333 Base-Backbone interact. energy: 3.250 local terms energy: -62.187870 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -3.870 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -396.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463498 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.564 local terms energy: -118.956080 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.804 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -347.229807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.229807 (E_RNA) where: Base-Base interactions energy: -231.757 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.112 local terms energy: -115.360047 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -29.462 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.276319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.276319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.276319 (E_RNA) where: Base-Base interactions energy: -256.236 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.382 local terms energy: -113.659068 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -30.201 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -337.749020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.749020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.749020 (E_RNA) where: Base-Base interactions energy: -224.344 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.116 local terms energy: -113.289617 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -30.963 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -330.673617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.673617 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.597 local terms energy: -104.808205 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -30.301 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -316.695175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.695175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.695175 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.023 local terms energy: -103.447873 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -18.777 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: 255 Temperature: 1.200000 Total energy: -297.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363962 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -83.938 Base-Backbone interact. energy: -1.721 local terms energy: -94.197748 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -266.134894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.134894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.134894 (E_RNA) where: Base-Base interactions energy: -171.251 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.703 local terms energy: -94.180963 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -209.603555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.603555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603555 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -68.006 Base-Backbone interact. energy: 0.877 local terms energy: -66.767187 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.380 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -115.651302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.651302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.651302 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.225 local terms energy: -70.851025 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -390.856125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.856125 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.282 local terms energy: -114.779060 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -25.726 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: 256 Temperature: 0.950000 Total energy: -361.944430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.944430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.944430 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -109.782 Base-Backbone interact. energy: -1.670 local terms energy: -125.853469 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -30.411 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -363.232934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.232934 (E_RNA) where: Base-Base interactions energy: -262.215 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.953 local terms energy: -100.064302 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.427 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -336.021834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.021834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.021834 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.186 local terms energy: -108.770249 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -27.314 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -330.664451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664451 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.017 local terms energy: -107.306406 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -297.154892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.154892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154892 (E_RNA) where: Base-Base interactions energy: -203.929 where: short stacking energy: -85.425 Base-Backbone interact. energy: 0.148 local terms energy: -93.373695 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -273.728759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.728759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.728759 (E_RNA) where: Base-Base interactions energy: -174.222 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.173 local terms energy: -99.333731 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -293.705898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.705898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.705898 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -83.252 Base-Backbone interact. energy: 2.531 local terms energy: -84.115694 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -14.759 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -206.417785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.417785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417785 (E_RNA) where: Base-Base interactions energy: -127.952 where: short stacking energy: -54.524 Base-Backbone interact. energy: -1.071 local terms energy: -77.394668 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -116.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.571607 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -41.003 Base-Backbone interact. energy: 0.469 local terms energy: -75.559980 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -4.855 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: 257 Temperature: 0.900000 Total energy: -389.157659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157659 (E_RNA) where: Base-Base interactions energy: -265.995 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.729 local terms energy: -122.434274 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -373.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.553397 (E_RNA) where: Base-Base interactions energy: -264.276 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.313 local terms energy: -108.964079 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -340.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.829445 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.211 local terms energy: -113.766895 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -25.330 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -341.342288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.342288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342288 (E_RNA) where: Base-Base interactions energy: -221.797 where: short stacking energy: -100.553 Base-Backbone interact. energy: -0.013 local terms energy: -119.531692 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -321.467374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.467374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.467374 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -89.798 Base-Backbone interact. energy: -0.081 local terms energy: -92.517276 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -23.993 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -318.792998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.792998 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.042 local terms energy: -97.034374 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -284.660794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.660794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.660794 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.681 local terms energy: -99.807645 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -25.688 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -297.464248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.464248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.464248 (E_RNA) where: Base-Base interactions energy: -210.433 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.236 local terms energy: -86.795222 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -135.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363318 (E_RNA) where: Base-Base interactions energy: -60.677 where: short stacking energy: -39.459 Base-Backbone interact. energy: 0.069 local terms energy: -74.754586 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -119.740608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.740608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.740608 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.155 local terms energy: -69.374647 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.356018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.356018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.356018 (E_RNA) where: Base-Base interactions energy: -279.933 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.173 local terms energy: -112.249589 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -363.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423830 (E_RNA) where: Base-Base interactions energy: -254.660 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.610 local terms energy: -108.153749 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -27.061 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -339.861122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.861122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.861122 (E_RNA) where: Base-Base interactions energy: -222.674 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.685 local terms energy: -116.501945 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -331.873631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873631 (E_RNA) where: Base-Base interactions energy: -229.267 where: short stacking energy: -101.988 Base-Backbone interact. energy: -0.127 local terms energy: -102.478944 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -27.147 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -346.620438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.620438 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.770 local terms energy: -112.443635 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -30.760 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -309.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.809772 (E_RNA) where: Base-Base interactions energy: -211.351 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.099 local terms energy: -98.359869 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -14.337 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -304.512677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.512677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.512677 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.535 local terms energy: -96.013570 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -22.014 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -261.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.257205 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.179 local terms energy: -96.665706 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -112.976313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.976313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.976313 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -37.562 Base-Backbone interact. energy: -0.330 local terms energy: -73.079492 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -117.482157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.482157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.482157 (E_RNA) where: Base-Base interactions energy: -57.553 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.087 local terms energy: -59.842426 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -4.009 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: 259 Temperature: 0.900000 Total energy: -388.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067195 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.358 local terms energy: -120.105228 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -347.298445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.298445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.298445 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.051 local terms energy: -116.887150 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -350.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.555184 (E_RNA) where: Base-Base interactions energy: -247.088 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.090 local terms energy: -103.377066 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -24.536 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -344.164065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.164065 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -104.878 Base-Backbone interact. energy: 0.183 local terms energy: -109.991596 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -331.790318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.790318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.790318 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.305 local terms energy: -96.974268 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -309.333445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.333445 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -93.210 Base-Backbone interact. energy: -1.173 local terms energy: -97.004126 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -300.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.359353 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -80.797 Base-Backbone interact. energy: 1.061 local terms energy: -94.289005 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -270.326043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.326043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.326043 (E_RNA) where: Base-Base interactions energy: -176.065 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.078 local terms energy: -94.183168 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -27.247 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -132.585333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.585333 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -46.385 Base-Backbone interact. energy: 0.320 local terms energy: -80.266407 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -6.112 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -129.587293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.587293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.587293 (E_RNA) where: Base-Base interactions energy: -66.178 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.654 local terms energy: -62.755849 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.210 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: 260 Temperature: 0.900000 Total energy: -385.237930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.237930 (E_RNA) where: Base-Base interactions energy: -266.357 where: short stacking energy: -112.398 Base-Backbone interact. energy: 1.460 local terms energy: -120.341508 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -27.961 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -352.979122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.979122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.979122 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.091 local terms energy: -111.686215 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -30.878 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -355.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704138 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -107.809 Base-Backbone interact. energy: -1.344 local terms energy: -114.107588 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -351.457413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457413 (E_RNA) where: Base-Base interactions energy: -244.926 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.123 local terms energy: -106.408593 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -23.990 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: 260 Temperature: 1.100000 Total energy: -342.807061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807061 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.962 local terms energy: -110.625961 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -308.523334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.523334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.523334 (E_RNA) where: Base-Base interactions energy: -217.442 where: short stacking energy: -92.377 Base-Backbone interact. energy: 2.264 local terms energy: -93.344678 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -300.699969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.699969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.699969 (E_RNA) where: Base-Base interactions energy: -203.001 where: short stacking energy: -90.495 Base-Backbone interact. energy: 0.192 local terms energy: -97.891338 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -22.681 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -257.564681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.564681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.564681 (E_RNA) where: Base-Base interactions energy: -166.875 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.364 local terms energy: -90.326108 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -113.738205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.738205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.738205 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.460 local terms energy: -67.972496 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -1.504 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -118.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768539 (E_RNA) where: Base-Base interactions energy: -46.425 where: short stacking energy: -41.458 Base-Backbone interact. energy: 1.707 local terms energy: -74.050232 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -389.635625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635625 (E_RNA) where: Base-Base interactions energy: -278.022 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.271 local terms energy: -111.342104 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -349.861575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.861575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.861575 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.331 local terms energy: -120.756156 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -32.473 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -343.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172089 (E_RNA) where: Base-Base interactions energy: -223.644 where: short stacking energy: -106.318 Base-Backbone interact. energy: -2.889 local terms energy: -116.639490 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -333.705303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.705303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.705303 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.131 local terms energy: -101.600767 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -344.527544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.527544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.527544 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.128 local terms energy: -108.555074 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -315.207354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.207354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.207354 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.289 local terms energy: -101.683700 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -320.028989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.028989 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.283 local terms energy: -105.554299 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -260.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.091369 (E_RNA) where: Base-Base interactions energy: -169.609 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.071 local terms energy: -90.411974 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.272 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -116.308300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.308300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.308300 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.574 local terms energy: -68.835242 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.380 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -115.967578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.967578 (E_RNA) where: Base-Base interactions energy: -49.842 where: short stacking energy: -42.041 Base-Backbone interact. energy: 1.765 local terms energy: -67.891057 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -389.466518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.466518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466518 (E_RNA) where: Base-Base interactions energy: -272.142 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.242 local terms energy: -117.082656 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -27.272 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -347.576634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576634 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.089 local terms energy: -111.053689 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -345.575205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575205 (E_RNA) where: Base-Base interactions energy: -229.895 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.012 local terms energy: -115.668020 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -336.184817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.184817 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -93.370 Base-Backbone interact. energy: -1.222 local terms energy: -110.619330 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -25.606 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: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -350.321101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.321101 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.358 local terms energy: -101.902544 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -313.119488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.119488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.119488 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.030 local terms energy: -105.210837 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -311.042080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.042080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.042080 (E_RNA) where: Base-Base interactions energy: -225.748 where: short stacking energy: -98.531 Base-Backbone interact. energy: -1.774 local terms energy: -83.520154 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -253.729377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729377 (E_RNA) where: Base-Base interactions energy: -166.513 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.792 local terms energy: -86.424481 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -7.806 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -127.972126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.972126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.972126 (E_RNA) where: Base-Base interactions energy: -56.441 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.361 local terms energy: -71.170870 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -118.528168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.528168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528168 (E_RNA) where: Base-Base interactions energy: -50.577 where: short stacking energy: -46.475 Base-Backbone interact. energy: 2.380 local terms energy: -70.330993 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -384.054235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054235 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.220 local terms energy: -114.923331 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -339.702553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702553 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -101.857 Base-Backbone interact. energy: 0.248 local terms energy: -111.706579 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -348.508312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.508312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508312 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.034 local terms energy: -115.586620 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -355.074971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074971 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.226 local terms energy: -106.250105 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -338.666907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.666907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.666907 (E_RNA) where: Base-Base interactions energy: -229.985 where: short stacking energy: -103.723 Base-Backbone interact. energy: -1.097 local terms energy: -107.584752 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -309.542089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.542089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.542089 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -95.694 Base-Backbone interact. energy: -1.359 local terms energy: -95.159967 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -302.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.456611 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.179 local terms energy: -97.223053 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -25.982 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -261.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.141922 (E_RNA) where: Base-Base interactions energy: -171.487 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.682 local terms energy: -88.972654 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -17.165 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -126.392942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.392942 (E_RNA) where: Base-Base interactions energy: -57.947 where: short stacking energy: -36.821 Base-Backbone interact. energy: 1.209 local terms energy: -69.654672 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: 1.902 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -126.249952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.249952 (E_RNA) where: Base-Base interactions energy: -61.179 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.111 local terms energy: -64.959648 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: 0.742 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -355.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.319886 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.189 local terms energy: -119.498447 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -370.682602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682602 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.451 local terms energy: -108.343295 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -362.084585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084585 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -98.696 Base-Backbone interact. energy: 0.478 local terms energy: -117.249019 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -29.434 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -337.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.865630 (E_RNA) where: Base-Base interactions energy: -226.232 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.075 local terms energy: -111.558397 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -27.556 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: 264 Temperature: 1.100000 Total energy: -329.535164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.535164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535164 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.022 local terms energy: -114.693477 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -293.091811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.091811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.091811 (E_RNA) where: Base-Base interactions energy: -187.682 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.577 local terms energy: -104.832545 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -320.634618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.634618 (E_RNA) where: Base-Base interactions energy: -220.677 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.057 local terms energy: -99.901002 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -12.728 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -260.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703368 (E_RNA) where: Base-Base interactions energy: -163.093 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.737 local terms energy: -96.873764 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -122.829449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.829449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.829449 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -46.115 Base-Backbone interact. energy: 1.287 local terms energy: -78.001809 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -118.770384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.770384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.770384 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -47.808 Base-Backbone interact. energy: 2.365 local terms energy: -70.390389 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -361.765238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765238 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.027 local terms energy: -116.181680 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.528 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -371.067934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.067934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.067934 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.137 local terms energy: -115.796131 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -363.127124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.127124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127124 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.594 local terms energy: -104.374797 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.226 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -339.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.369447 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -101.997 Base-Backbone interact. energy: -1.047 local terms energy: -107.450442 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -28.985 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -329.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751483 (E_RNA) where: Base-Base interactions energy: -227.369 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.308 local terms energy: -102.074220 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.073 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -318.467643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.467643 (E_RNA) where: Base-Base interactions energy: -212.921 where: short stacking energy: -88.414 Base-Backbone interact. energy: 0.381 local terms energy: -105.927164 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -267.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.787418 (E_RNA) where: Base-Base interactions energy: -179.572 where: short stacking energy: -79.832 Base-Backbone interact. energy: 2.193 local terms energy: -90.408832 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -243.528159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.528159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.528159 (E_RNA) where: Base-Base interactions energy: -149.197 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.461 local terms energy: -93.870180 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -13.830 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -132.365881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.365881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.365881 (E_RNA) where: Base-Base interactions energy: -60.062 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.035 local terms energy: -72.268622 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -120.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.285479 (E_RNA) where: Base-Base interactions energy: -46.582 where: short stacking energy: -27.244 Base-Backbone interact. energy: -1.112 local terms energy: -72.592185 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -361.286482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286482 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.062 local terms energy: -120.675887 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -370.175031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.175031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175031 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -103.829 Base-Backbone interact. energy: 0.083 local terms energy: -111.213965 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -27.933 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -348.557541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557541 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -99.820 Base-Backbone interact. energy: 0.489 local terms energy: -106.317378 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -354.439424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.439424 (E_RNA) where: Base-Base interactions energy: -243.927 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.109 local terms energy: -110.403068 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -22.535 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -336.996771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.996771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996771 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -91.599 Base-Backbone interact. energy: 1.372 local terms energy: -114.933931 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -316.843711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.843711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.843711 (E_RNA) where: Base-Base interactions energy: -222.167 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.270 local terms energy: -94.406888 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -259.287623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287623 (E_RNA) where: Base-Base interactions energy: -159.668 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.771 local terms energy: -98.849272 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -18.048 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -301.595080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.595080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.595080 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -91.795 Base-Backbone interact. energy: -0.299 local terms energy: -97.156462 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.360 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -131.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.596867 (E_RNA) where: Base-Base interactions energy: -62.587 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.259 local terms energy: -68.750692 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -134.378607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.378607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.378607 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.305 local terms energy: -72.276301 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -361.659097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659097 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.392 local terms energy: -112.835197 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -353.758019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758019 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.237 local terms energy: -114.056424 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.623 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -373.213973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.213973 (E_RNA) where: Base-Base interactions energy: -264.506 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.109 local terms energy: -108.599363 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -339.037303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.037303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037303 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.689 local terms energy: -112.398398 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -351.915010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.915010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915010 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -95.672 Base-Backbone interact. energy: -1.558 local terms energy: -103.782242 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -27.356 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -341.280837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.280837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.280837 (E_RNA) where: Base-Base interactions energy: -233.348 where: short stacking energy: -113.770 Base-Backbone interact. energy: 2.177 local terms energy: -110.109906 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -30.341 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -260.277148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.277148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.277148 (E_RNA) where: Base-Base interactions energy: -169.475 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.461 local terms energy: -90.341796 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -279.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.020688 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.309 local terms energy: -86.855843 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -20.006 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -119.446331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.446331 (E_RNA) where: Base-Base interactions energy: -49.626 where: short stacking energy: -38.781 Base-Backbone interact. energy: 0.794 local terms energy: -70.614934 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -171.504906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.504906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.504906 (E_RNA) where: Base-Base interactions energy: -102.850 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.329 local terms energy: -68.326349 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -2.601 tors. eta vs tors. theta energy: -5.937 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -367.246905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246905 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.631 local terms energy: -117.647149 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -31.771 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -355.259638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259638 (E_RNA) where: Base-Base interactions energy: -246.834 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.220 local terms energy: -108.205811 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -27.708 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -347.428273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.428273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.428273 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.198 local terms energy: -117.595420 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -356.393764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393764 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.257 local terms energy: -109.450819 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -27.330 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -350.988837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.988837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988837 (E_RNA) where: Base-Base interactions energy: -248.902 where: short stacking energy: -101.227 Base-Backbone interact. energy: -0.912 local terms energy: -101.175152 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -323.423255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423255 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.092 local terms energy: -103.471816 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -257.792971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.792971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792971 (E_RNA) where: Base-Base interactions energy: -169.876 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.419 local terms energy: -87.497622 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -12.959 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -273.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345617 (E_RNA) where: Base-Base interactions energy: -182.008 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.218 local terms energy: -91.119880 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -28.799 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -182.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.240220 (E_RNA) where: Base-Base interactions energy: -102.543 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.232 local terms energy: -79.465208 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -115.870727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.870727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.870727 (E_RNA) where: Base-Base interactions energy: -49.287 where: short stacking energy: -48.140 Base-Backbone interact. energy: -0.468 local terms energy: -66.114922 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -359.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604274 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -116.290 Base-Backbone interact. energy: -3.191 local terms energy: -117.229034 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -353.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167048 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.155 local terms energy: -114.753119 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -349.786183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.786183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786183 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -109.056 Base-Backbone interact. energy: 0.544 local terms energy: -114.366195 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.930 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -371.764782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.764782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.764782 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.907 local terms energy: -111.783949 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -357.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546093 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.472 local terms energy: -108.669099 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -26.258 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: 269 Temperature: 1.150000 Total energy: -324.964352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964352 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -92.756 Base-Backbone interact. energy: 0.373 local terms energy: -109.632638 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -285.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.702902 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.741 local terms energy: -99.451816 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -24.472 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -194.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.126323 (E_RNA) where: Base-Base interactions energy: -110.574 where: short stacking energy: -57.256 Base-Backbone interact. energy: -0.648 local terms energy: -82.903572 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -256.850890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.850890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.850890 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.407 local terms energy: -91.355807 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -113.367065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.367065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.367065 (E_RNA) where: Base-Base interactions energy: -50.183 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.132 local terms energy: -63.051519 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -361.379800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.379800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379800 (E_RNA) where: Base-Base interactions energy: -249.989 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.238 local terms energy: -111.152440 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -347.748107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748107 (E_RNA) where: Base-Base interactions energy: -235.144 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.919 local terms energy: -111.684582 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -367.724310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.724310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.724310 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.705 local terms energy: -108.148608 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -28.482 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: 270 Temperature: 1.050000 Total energy: -341.877729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.877729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.877729 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.738 local terms energy: -114.537616 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -342.957288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.957288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.957288 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.440 local terms energy: -107.864741 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -321.402452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402452 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.267 local terms energy: -100.058900 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -282.705152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.705152 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.635 local terms energy: -100.420698 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -17.612 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -203.111967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.111967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.111967 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.250 local terms energy: -67.731221 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -250.540094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.540094 (E_RNA) where: Base-Base interactions energy: -158.231 where: short stacking energy: -72.642 Base-Backbone interact. energy: 0.100 local terms energy: -92.408828 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -106.032494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.032494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032494 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.686 local terms energy: -70.008932 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -0.749 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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -358.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542747 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -103.697 Base-Backbone interact. energy: 0.216 local terms energy: -115.310808 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -27.511 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -374.282801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282801 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.485 local terms energy: -109.707373 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -25.424 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -342.981958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.981958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.981958 (E_RNA) where: Base-Base interactions energy: -232.737 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.310 local terms energy: -109.935003 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -341.101963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.101963 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.655 local terms energy: -107.509688 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.279 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -342.136749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136749 (E_RNA) where: Base-Base interactions energy: -231.905 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.129 local terms energy: -110.103313 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.252 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -321.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489753 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.221 local terms energy: -95.285964 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -12.631 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -270.969555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.969555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.969555 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.440 local terms energy: -97.871847 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -15.370 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -247.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.763152 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.474 local terms energy: -82.572452 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -183.185769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.185769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185769 (E_RNA) where: Base-Base interactions energy: -97.411 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.077 local terms energy: -85.697974 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -117.387105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.387105 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -30.944 Base-Backbone interact. energy: 0.731 local terms energy: -66.195689 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -372.020612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.020612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.020612 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.507 local terms energy: -109.974602 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -27.042 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -362.311899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.311899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.311899 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -102.285 Base-Backbone interact. energy: 0.381 local terms energy: -118.309293 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -28.487 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -358.151263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.151263 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.134 local terms energy: -108.773751 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -339.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041209 (E_RNA) where: Base-Base interactions energy: -223.021 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.058 local terms energy: -115.961759 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -323.142521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.142521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142521 (E_RNA) where: Base-Base interactions energy: -219.330 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.542 local terms energy: -103.270314 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -315.658012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.658012 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.573 local terms energy: -107.124102 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -27.708 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: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -272.174614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.174614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.174614 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.074 local terms energy: -87.790076 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -19.062 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -250.582469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.582469 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.164 local terms energy: -93.025849 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -20.015 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -176.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.943691 (E_RNA) where: Base-Base interactions energy: -96.212 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.202 local terms energy: -80.529091 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -8.275 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -123.624203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.624203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.624203 (E_RNA) where: Base-Base interactions energy: -57.022 where: short stacking energy: -33.845 Base-Backbone interact. energy: 1.876 local terms energy: -68.477712 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -380.477066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.477066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477066 (E_RNA) where: Base-Base interactions energy: -276.740 where: short stacking energy: -112.833 Base-Backbone interact. energy: 2.019 local terms energy: -105.756526 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -356.635457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.635457 (E_RNA) where: Base-Base interactions energy: -245.972 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.274 local terms energy: -110.388958 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.239 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -351.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.543222 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -95.874 Base-Backbone interact. energy: 0.393 local terms energy: -107.473518 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -23.881 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -324.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.406777 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.039 local terms energy: -115.986421 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -27.480 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -327.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.918541 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.281 local terms energy: -110.066485 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -25.327 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -283.695334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.695334 (E_RNA) where: Base-Base interactions energy: -185.246 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.581 local terms energy: -97.868252 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -324.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.441465 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.104 local terms energy: -101.419266 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -251.662201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.662201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.662201 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.339 local terms energy: -75.609285 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -193.046937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.046937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.046937 (E_RNA) where: Base-Base interactions energy: -112.526 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.754 local terms energy: -79.766268 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -15.248 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -126.959539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.959539 (E_RNA) where: Base-Base interactions energy: -67.660 where: short stacking energy: -48.327 Base-Backbone interact. energy: -1.194 local terms energy: -58.106278 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -381.427394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.427394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427394 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.804 local terms energy: -119.780186 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -359.017920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.017920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.017920 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.372 local terms energy: -104.996985 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.449 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -345.086164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086164 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.229 local terms energy: -111.512616 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -323.618524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.618524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.618524 (E_RNA) where: Base-Base interactions energy: -218.555 where: short stacking energy: -93.303 Base-Backbone interact. energy: -0.214 local terms energy: -104.849020 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -284.644312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.644312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.644312 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -81.267 Base-Backbone interact. energy: -1.885 local terms energy: -94.519301 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -318.692175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.692175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.692175 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -93.428 Base-Backbone interact. energy: 1.106 local terms energy: -97.745186 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -316.566239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.566239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.566239 (E_RNA) where: Base-Base interactions energy: -207.364 where: short stacking energy: -81.563 Base-Backbone interact. energy: 0.400 local terms energy: -109.602787 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -256.957296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.957296 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.429 local terms energy: -93.849802 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -186.563516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.563516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.563516 (E_RNA) where: Base-Base interactions energy: -102.707 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.073 local terms energy: -83.783106 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -138.408915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.408915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.408915 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -44.086 Base-Backbone interact. energy: -0.745 local terms energy: -67.530722 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -379.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.424320 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.824 local terms energy: -108.436370 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -28.473 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -357.952595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.952595 (E_RNA) where: Base-Base interactions energy: -250.216 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.134 local terms energy: -107.602791 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -360.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.785500 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -92.292 Base-Backbone interact. energy: 0.410 local terms energy: -114.805675 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -25.811 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: 275 Temperature: 1.050000 Total energy: -343.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.155022 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -105.784 Base-Backbone interact. energy: 0.249 local terms energy: -112.516884 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -303.921490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.921490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.921490 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -106.014 Base-Backbone interact. energy: 0.378 local terms energy: -104.364099 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -27.880 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -324.414874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414874 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.254 local terms energy: -99.655188 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -313.072646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.072646 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.224 local terms energy: -99.864845 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -254.833504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.833504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.833504 (E_RNA) where: Base-Base interactions energy: -174.562 where: short stacking energy: -79.225 Base-Backbone interact. energy: -1.529 local terms energy: -78.742399 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -23.646 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -165.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.520592 (E_RNA) where: Base-Base interactions energy: -84.035 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.409 local terms energy: -81.076682 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -112.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653817 (E_RNA) where: Base-Base interactions energy: -38.511 where: short stacking energy: -37.225 Base-Backbone interact. energy: -0.388 local terms energy: -73.754902 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -384.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.260823 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.149 local terms energy: -120.693519 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -27.750 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -364.194587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.194587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.194587 (E_RNA) where: Base-Base interactions energy: -250.730 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.077 local terms energy: -113.387610 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -374.606454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606454 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.366 local terms energy: -117.486767 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -28.299 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: 276 Temperature: 1.050000 Total energy: -327.055264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.055264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.055264 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.379 local terms energy: -100.485065 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -23.498 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -316.772991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.772991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772991 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.321 local terms energy: -102.130483 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -310.890678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.890678 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.983 local terms energy: -107.650693 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -288.761149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.761149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.761149 (E_RNA) where: Base-Base interactions energy: -192.261 where: short stacking energy: -83.913 Base-Backbone interact. energy: 2.152 local terms energy: -98.651441 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -256.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.493632 (E_RNA) where: Base-Base interactions energy: -161.694 where: short stacking energy: -83.201 Base-Backbone interact. energy: 0.355 local terms energy: -95.154559 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.028 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -163.683214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.683214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.683214 (E_RNA) where: Base-Base interactions energy: -87.975 where: short stacking energy: -45.756 Base-Backbone interact. energy: 2.042 local terms energy: -77.750824 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -143.864931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.864931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.864931 (E_RNA) where: Base-Base interactions energy: -69.020 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.363 local terms energy: -74.481678 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -1.817 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -385.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421769 (E_RNA) where: Base-Base interactions energy: -276.620 where: short stacking energy: -108.770 Base-Backbone interact. energy: 0.298 local terms energy: -109.100391 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -28.763 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -375.063318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.063318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.063318 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.406 local terms energy: -108.731201 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -359.043900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.043900 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.114 local terms energy: -115.350382 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -331.395410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.395410 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -98.733 Base-Backbone interact. energy: 0.789 local terms energy: -99.648507 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -321.498572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.498572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.498572 (E_RNA) where: Base-Base interactions energy: -220.239 where: short stacking energy: -96.484 Base-Backbone interact. energy: 0.103 local terms energy: -101.362872 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -313.035403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.035403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.035403 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.845 local terms energy: -106.947422 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -301.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617106 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -90.159 Base-Backbone interact. energy: -0.582 local terms energy: -94.427262 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -260.940929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.940929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.940929 (E_RNA) where: Base-Base interactions energy: -181.166 where: short stacking energy: -74.817 Base-Backbone interact. energy: 1.527 local terms energy: -81.301858 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -13.376 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -154.529869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.529869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529869 (E_RNA) where: Base-Base interactions energy: -90.199 where: short stacking energy: -37.741 Base-Backbone interact. energy: -1.452 local terms energy: -62.879746 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: 3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -111.982722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.982722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.982722 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.575 local terms energy: -55.896968 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -378.945829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.945829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.945829 (E_RNA) where: Base-Base interactions energy: -268.824 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.394 local terms energy: -109.728340 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -374.856597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856597 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.954 local terms energy: -114.473525 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -338.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391102 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.581 local terms energy: -112.327846 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -349.213369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.213369 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.127 local terms energy: -113.240146 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -307.616177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.616177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.616177 (E_RNA) where: Base-Base interactions energy: -211.706 where: short stacking energy: -93.072 Base-Backbone interact. energy: 0.131 local terms energy: -96.041625 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -18.615 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -329.368946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.368946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368946 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.678 local terms energy: -103.739818 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -28.228 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -314.195819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.195819 (E_RNA) where: Base-Base interactions energy: -208.907 where: short stacking energy: -93.933 Base-Backbone interact. energy: 0.461 local terms energy: -105.750011 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -258.852301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.852301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.852301 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.000 local terms energy: -81.338655 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -201.053428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.053428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.053428 (E_RNA) where: Base-Base interactions energy: -122.936 where: short stacking energy: -69.606 Base-Backbone interact. energy: 1.404 local terms energy: -79.521801 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -132.456681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.456681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.456681 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.098 local terms energy: -72.663047 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -374.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.835286 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.421 local terms energy: -114.033295 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.176 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -377.890549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.890549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.890549 (E_RNA) where: Base-Base interactions energy: -261.004 where: short stacking energy: -104.431 Base-Backbone interact. energy: -1.110 local terms energy: -115.777020 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -340.103359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.103359 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -94.166 Base-Backbone interact. energy: -0.627 local terms energy: -109.664679 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -342.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.046349 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.316 local terms energy: -102.630831 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -302.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278107 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.019 local terms energy: -87.987395 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.610 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: 279 Temperature: 1.150000 Total energy: -325.459258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.459258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.459258 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -88.727 Base-Backbone interact. energy: -1.138 local terms energy: -104.085124 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -23.632 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -304.605576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.605576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.605576 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.693 local terms energy: -94.893207 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -244.783490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.783490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.783490 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.375 local terms energy: -86.315038 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -12.444 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -193.701911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.701911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.701911 (E_RNA) where: Base-Base interactions energy: -108.773 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.047 local terms energy: -84.881288 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -142.586466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.586466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.586466 (E_RNA) where: Base-Base interactions energy: -75.253 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.175 local terms energy: -67.158682 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -382.625233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.625233 (E_RNA) where: Base-Base interactions energy: -265.125 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.725 local terms energy: -116.775266 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -28.921 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: 280 Temperature: 0.950000 Total energy: -377.297462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.297462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.297462 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -111.334 Base-Backbone interact. energy: 0.088 local terms energy: -110.277210 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -29.048 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -341.055898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.055898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.055898 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.604 local terms energy: -113.295989 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.952 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -343.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.073312 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.213 local terms energy: -106.198209 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -323.843803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843803 (E_RNA) where: Base-Base interactions energy: -218.353 where: short stacking energy: -97.856 Base-Backbone interact. energy: 0.144 local terms energy: -105.635264 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -29.128 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: 280 Temperature: 1.150000 Total energy: -303.816661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.816661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.816661 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.832 local terms energy: -93.471675 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -313.641338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.641338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641338 (E_RNA) where: Base-Base interactions energy: -208.275 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.374 local terms energy: -104.992381 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -18.472 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -232.974681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.974681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.974681 (E_RNA) where: Base-Base interactions energy: -152.809 where: short stacking energy: -63.092 Base-Backbone interact. energy: 2.557 local terms energy: -82.723628 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -13.549 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -188.973304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.973304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.973304 (E_RNA) where: Base-Base interactions energy: -118.966 where: short stacking energy: -54.400 Base-Backbone interact. energy: -0.323 local terms energy: -69.684591 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -116.218112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218112 (E_RNA) where: Base-Base interactions energy: -43.067 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.371 local terms energy: -72.779712 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -377.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917761 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.885 local terms energy: -113.319960 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -372.204989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.204989 (E_RNA) where: Base-Base interactions energy: -264.046 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.142 local terms energy: -108.016508 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -18.287 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -335.311359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.311359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.311359 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.029 local terms energy: -116.363426 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -349.651396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.651396 (E_RNA) where: Base-Base interactions energy: -238.812 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.751 local terms energy: -110.088857 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -341.052659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052659 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.678 local terms energy: -106.282678 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.060 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -327.356451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.356451 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.036 local terms energy: -104.990339 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.485 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -302.049772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.049772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.049772 (E_RNA) where: Base-Base interactions energy: -203.652 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.047 local terms energy: -98.350865 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -30.975 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -219.540512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.540512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.540512 (E_RNA) where: Base-Base interactions energy: -148.621 where: short stacking energy: -59.366 Base-Backbone interact. energy: 0.313 local terms energy: -71.232694 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -259.330797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.330797 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.229 local terms energy: -91.996120 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -109.491373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.491373 (E_RNA) where: Base-Base interactions energy: -37.737 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.712 local terms energy: -71.041934 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -380.674643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674643 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.068 local terms energy: -117.771725 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.476 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -369.036469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036469 (E_RNA) where: Base-Base interactions energy: -253.797 where: short stacking energy: -89.591 Base-Backbone interact. energy: -1.334 local terms energy: -113.905840 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -348.123247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123247 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -108.135 Base-Backbone interact. energy: 0.394 local terms energy: -113.238941 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.396 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -344.510838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.510838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.510838 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.293 local terms energy: -103.440350 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -31.279 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -331.728761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.728761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.728761 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.027 local terms energy: -112.277097 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -319.829716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.829716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829716 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -87.167 Base-Backbone interact. energy: 1.076 local terms energy: -98.312392 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -17.874 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -307.701151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.701151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.701151 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.437 local terms energy: -95.022522 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -223.260858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.260858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.260858 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.455 local terms energy: -75.117284 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -241.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.594323 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.141 local terms energy: -95.373017 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -16.224 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -120.044430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044430 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.673 local terms energy: -65.915376 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -384.918386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.918386 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.242 local terms energy: -117.407597 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -28.334 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -376.729526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729526 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.278 local terms energy: -123.960819 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -368.077090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077090 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -94.247 Base-Backbone interact. energy: 0.549 local terms energy: -109.738022 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -28.122 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -338.712869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.712869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.712869 (E_RNA) where: Base-Base interactions energy: -229.011 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.460 local terms energy: -109.241373 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -26.857 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -338.451341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451341 (E_RNA) where: Base-Base interactions energy: -240.977 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.281 local terms energy: -97.193331 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -25.612 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -308.727061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.727061 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -89.409 Base-Backbone interact. energy: 1.285 local terms energy: -104.245292 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.916 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: 283 Temperature: 1.200000 Total energy: -314.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.923525 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.232 local terms energy: -99.184981 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -24.474 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -245.076549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.076549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.076549 (E_RNA) where: Base-Base interactions energy: -156.200 where: short stacking energy: -71.636 Base-Backbone interact. energy: -0.113 local terms energy: -88.764079 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -14.634 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -187.590115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.590115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.590115 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -53.114 Base-Backbone interact. energy: 0.286 local terms energy: -70.977658 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -104.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.038470 (E_RNA) where: Base-Base interactions energy: -37.883 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.949 local terms energy: -65.206233 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -385.344074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.344074 (E_RNA) where: Base-Base interactions energy: -281.664 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.310 local terms energy: -103.369467 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -7.919 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -364.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603875 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.015 local terms energy: -123.727446 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -365.085315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.085315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.085315 (E_RNA) where: Base-Base interactions energy: -250.693 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.707 local terms energy: -113.685215 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -344.361485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.361485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.361485 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.238 local terms energy: -100.605810 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -341.945741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.945741 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.305 local terms energy: -106.998279 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -23.380 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: 284 Temperature: 1.150000 Total energy: -302.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326555 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.785 local terms energy: -92.459232 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -25.963 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -313.409097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.409097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.409097 (E_RNA) where: Base-Base interactions energy: -216.369 where: short stacking energy: -94.339 Base-Backbone interact. energy: -1.021 local terms energy: -96.019023 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -221.771197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771197 (E_RNA) where: Base-Base interactions energy: -138.290 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.695 local terms energy: -82.786154 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -16.123 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -175.520044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.520044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.520044 (E_RNA) where: Base-Base interactions energy: -103.375 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.308 local terms energy: -71.836610 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -3.027 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -175.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.882271 (E_RNA) where: Base-Base interactions energy: -103.055 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.415 local terms energy: -72.412279 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -387.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029895 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.641 local terms energy: -120.155092 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -354.984236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.984236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.984236 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.564 local terms energy: -113.090207 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -360.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.302351 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -99.701 Base-Backbone interact. energy: 1.252 local terms energy: -108.950625 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -347.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.435373 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -112.176 Base-Backbone interact. energy: 0.158 local terms energy: -115.055402 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -33.720 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: 285 Temperature: 1.100000 Total energy: -334.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.179455 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -89.348 Base-Backbone interact. energy: -1.174 local terms energy: -97.361285 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -312.634726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634726 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.062 local terms energy: -106.877316 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -22.794 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -278.354286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.354286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.354286 (E_RNA) where: Base-Base interactions energy: -193.546 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.372 local terms energy: -84.436198 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -180.652305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.652305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652305 (E_RNA) where: Base-Base interactions energy: -105.966 where: short stacking energy: -59.895 Base-Backbone interact. energy: 1.496 local terms energy: -76.182910 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -200.020156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020156 (E_RNA) where: Base-Base interactions energy: -126.504 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.520 local terms energy: -72.995533 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -180.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934948 (E_RNA) where: Base-Base interactions energy: -97.933 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.184 local terms energy: -82.817759 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -368.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.313551 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -116.912 Base-Backbone interact. energy: 0.573 local terms energy: -120.730691 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -380.404125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404125 (E_RNA) where: Base-Base interactions energy: -273.594 where: short stacking energy: -108.650 Base-Backbone interact. energy: 2.095 local terms energy: -108.904902 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -345.469385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.469385 (E_RNA) where: Base-Base interactions energy: -231.846 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.427 local terms energy: -113.196847 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -354.323888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.323888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323888 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.930 local terms energy: -106.682959 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -334.415618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.415618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415618 (E_RNA) where: Base-Base interactions energy: -235.052 where: short stacking energy: -93.143 Base-Backbone interact. energy: -1.113 local terms energy: -98.250591 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -301.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787953 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.023 local terms energy: -93.906608 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -294.335351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.335351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.335351 (E_RNA) where: Base-Base interactions energy: -208.896 where: short stacking energy: -83.557 Base-Backbone interact. energy: 0.773 local terms energy: -86.212147 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -197.676387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676387 (E_RNA) where: Base-Base interactions energy: -108.918 where: short stacking energy: -54.932 Base-Backbone interact. energy: -1.187 local terms energy: -87.571758 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -182.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.638926 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -48.488 Base-Backbone interact. energy: -0.513 local terms energy: -83.755053 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -9.321 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -158.614297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.614297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.614297 (E_RNA) where: Base-Base interactions energy: -82.971 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.349 local terms energy: -75.294186 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -369.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.455963 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.790 local terms energy: -120.532032 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.685 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -376.318324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318324 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.111 local terms energy: -120.457639 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -29.648 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -348.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.199845 (E_RNA) where: Base-Base interactions energy: -234.198 where: short stacking energy: -103.220 Base-Backbone interact. energy: 0.692 local terms energy: -114.694009 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -354.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.680281 (E_RNA) where: Base-Base interactions energy: -242.984 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.571 local terms energy: -111.124330 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -334.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.669434 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.276 local terms energy: -104.201966 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -22.612 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -318.073523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073523 (E_RNA) where: Base-Base interactions energy: -226.018 where: short stacking energy: -91.378 Base-Backbone interact. energy: -1.133 local terms energy: -90.922062 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -301.089818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.089818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.089818 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -98.388 Base-Backbone interact. energy: 0.291 local terms energy: -85.936767 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -19.769 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -208.690669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.690669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.690669 (E_RNA) where: Base-Base interactions energy: -117.111 where: short stacking energy: -64.992 Base-Backbone interact. energy: 1.978 local terms energy: -93.557387 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -16.626 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -181.489047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.489047 (E_RNA) where: Base-Base interactions energy: -101.090 where: short stacking energy: -55.516 Base-Backbone interact. energy: 0.329 local terms energy: -80.727508 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -106.918445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918445 (E_RNA) where: Base-Base interactions energy: -42.260 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.108 local terms energy: -64.550225 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -369.306861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.306861 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.044 local terms energy: -119.101261 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -374.110416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110416 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.102 local terms energy: -118.533951 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -370.533197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.533197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533197 (E_RNA) where: Base-Base interactions energy: -259.799 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.301 local terms energy: -110.433490 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -338.939881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939881 (E_RNA) where: Base-Base interactions energy: -237.059 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.463 local terms energy: -101.418697 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -332.226898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226898 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.378 local terms energy: -103.252186 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -313.231242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.231242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.231242 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.396 local terms energy: -100.397621 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -260.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.342949 (E_RNA) where: Base-Base interactions energy: -157.899 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.016 local terms energy: -102.427496 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.397 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -202.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.238418 (E_RNA) where: Base-Base interactions energy: -125.622 where: short stacking energy: -63.954 Base-Backbone interact. energy: 0.822 local terms energy: -77.438423 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -129.638536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.638536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.638536 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -50.891 Base-Backbone interact. energy: -0.235 local terms energy: -78.116120 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -204.717204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.717204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.717204 (E_RNA) where: Base-Base interactions energy: -120.722 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.307 local terms energy: -83.688263 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -382.618845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618845 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.223 local terms energy: -123.521771 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -382.657369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.657369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657369 (E_RNA) where: Base-Base interactions energy: -255.584 where: short stacking energy: -104.729 Base-Backbone interact. energy: -1.909 local terms energy: -125.163562 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -368.399090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.399090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.399090 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.055 local terms energy: -122.551099 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.692 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: 289 Temperature: 1.050000 Total energy: -348.746557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.746557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.746557 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.266 local terms energy: -115.237666 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -331.461149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.461149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461149 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -84.690 Base-Backbone interact. energy: -1.237 local terms energy: -97.275643 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -272.190530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.190530 (E_RNA) where: Base-Base interactions energy: -167.991 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.893 local terms energy: -103.306485 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -21.795 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -314.142286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.142286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.142286 (E_RNA) where: Base-Base interactions energy: -212.258 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.051 local terms energy: -101.833229 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -210.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.956884 (E_RNA) where: Base-Base interactions energy: -133.577 where: short stacking energy: -62.623 Base-Backbone interact. energy: -1.056 local terms energy: -76.324535 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -155.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.872247 (E_RNA) where: Base-Base interactions energy: -78.564 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.128 local terms energy: -77.180174 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -177.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.668990 (E_RNA) where: Base-Base interactions energy: -99.089 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.340 local terms energy: -78.239952 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -7.949 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -365.167440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167440 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -97.127 Base-Backbone interact. energy: 0.143 local terms energy: -102.672976 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -27.032 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -376.470829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470829 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -120.911 Base-Backbone interact. energy: 0.180 local terms energy: -120.055208 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -337.973498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.973498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.973498 (E_RNA) where: Base-Base interactions energy: -220.254 where: short stacking energy: -98.521 Base-Backbone interact. energy: -1.182 local terms energy: -116.537819 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -358.822209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.822209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822209 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -101.944 Base-Backbone interact. energy: 1.129 local terms energy: -108.763693 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -347.685661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.685661 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -99.144 Base-Backbone interact. energy: -1.558 local terms energy: -104.586963 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -281.935655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.935655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.935655 (E_RNA) where: Base-Base interactions energy: -183.197 where: short stacking energy: -88.805 Base-Backbone interact. energy: -1.195 local terms energy: -97.543654 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -26.417 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -315.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.271914 (E_RNA) where: Base-Base interactions energy: -212.625 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.552 local terms energy: -102.095023 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -203.304917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.304917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.304917 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -58.522 Base-Backbone interact. energy: -0.554 local terms energy: -75.896843 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -157.530398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.530398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.530398 (E_RNA) where: Base-Base interactions energy: -89.510 where: short stacking energy: -62.816 Base-Backbone interact. energy: 0.090 local terms energy: -68.110672 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -6.288 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -183.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776444 (E_RNA) where: Base-Base interactions energy: -105.619 where: short stacking energy: -46.935 Base-Backbone interact. energy: -1.434 local terms energy: -76.723642 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -373.975982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.975982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.975982 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.322 local terms energy: -110.682196 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -27.655 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -361.842836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.842836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842836 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.023 local terms energy: -115.069778 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -31.833 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -351.430231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.430231 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.047 local terms energy: -111.406403 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.841 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -346.285295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.285295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.285295 (E_RNA) where: Base-Base interactions energy: -243.867 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.107 local terms energy: -102.310808 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -344.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090743 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.105 local terms energy: -110.394143 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -326.587152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587152 (E_RNA) where: Base-Base interactions energy: -227.295 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.183 local terms energy: -99.109584 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -26.412 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -277.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495532 (E_RNA) where: Base-Base interactions energy: -184.413 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.739 local terms energy: -92.343723 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -21.653 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -195.296511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.296511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.296511 (E_RNA) where: Base-Base interactions energy: -105.981 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.111 local terms energy: -89.204606 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -14.506 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -112.043377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.043377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.043377 (E_RNA) where: Base-Base interactions energy: -50.454 where: short stacking energy: -46.599 Base-Backbone interact. energy: -0.486 local terms energy: -61.103423 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -192.245627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.245627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.245627 (E_RNA) where: Base-Base interactions energy: -107.037 where: short stacking energy: -67.696 Base-Backbone interact. energy: 0.099 local terms energy: -85.308112 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -16.975 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -366.048806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.048806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048806 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -96.750 Base-Backbone interact. energy: -0.470 local terms energy: -113.594648 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -356.809172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809172 (E_RNA) where: Base-Base interactions energy: -238.524 where: short stacking energy: -116.553 Base-Backbone interact. energy: 0.138 local terms energy: -118.423475 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -11.286 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: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -354.847661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.847661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.847661 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.426 local terms energy: -113.174279 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -345.630149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.630149 (E_RNA) where: Base-Base interactions energy: -235.911 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.194 local terms energy: -109.525656 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.684 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -334.301315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.301315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.301315 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -92.918 Base-Backbone interact. energy: 0.177 local terms energy: -102.481474 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.144 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -299.148908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.148908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.148908 (E_RNA) where: Base-Base interactions energy: -209.427 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.374 local terms energy: -89.347998 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -288.857293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857293 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.608 local terms energy: -105.736784 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -27.826 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -196.412003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.412003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.412003 (E_RNA) where: Base-Base interactions energy: -122.416 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.440 local terms energy: -73.556217 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -1.924 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -182.869539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.869539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.869539 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -68.447 Base-Backbone interact. energy: 0.429 local terms energy: -66.453157 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -11.085 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -107.810733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.810733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.810733 (E_RNA) where: Base-Base interactions energy: -43.936 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.297 local terms energy: -63.577784 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: 5.953 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -368.890786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890786 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -98.001 Base-Backbone interact. energy: -1.792 local terms energy: -108.514229 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -27.404 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -362.095439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.095439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.095439 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.190 local terms energy: -108.684508 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -357.623984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.623984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.623984 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.082 local terms energy: -115.281336 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -350.298075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298075 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.079 local terms energy: -104.882911 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -334.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.377629 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.018 local terms energy: -110.673795 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -281.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112749 (E_RNA) where: Base-Base interactions energy: -183.933 where: short stacking energy: -88.709 Base-Backbone interact. energy: 0.313 local terms energy: -97.493307 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -311.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.008489 (E_RNA) where: Base-Base interactions energy: -225.965 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.158 local terms energy: -84.885662 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -199.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.217504 (E_RNA) where: Base-Base interactions energy: -121.434 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.139 local terms energy: -77.643525 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -187.784522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.784522 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.203 local terms energy: -71.927025 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -107.155189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.155189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.155189 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -39.828 Base-Backbone interact. energy: 1.287 local terms energy: -58.645077 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -383.090591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.090591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.090591 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.661 local terms energy: -117.341204 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.575 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -360.305293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305293 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.695 local terms energy: -104.985653 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -356.229455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.229455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.229455 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.667 local terms energy: -117.321885 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -356.126030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.126030 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.174 local terms energy: -109.797290 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -29.681 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -322.786397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.786397 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.123 local terms energy: -98.379052 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -278.358734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.358734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358734 (E_RNA) where: Base-Base interactions energy: -169.893 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.113 local terms energy: -108.352619 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -321.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564237 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.077 local terms energy: -99.883014 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -210.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.028765 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -65.050 Base-Backbone interact. energy: -0.522 local terms energy: -89.606434 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -191.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783943 (E_RNA) where: Base-Base interactions energy: -113.512 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.276 local terms energy: -77.996433 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -123.384040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.384040 (E_RNA) where: Base-Base interactions energy: -43.945 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.369 local terms energy: -79.070502 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -373.205626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205626 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.248 local terms energy: -109.100169 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -24.425 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -367.004353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.004353 (E_RNA) where: Base-Base interactions energy: -252.326 where: short stacking energy: -97.275 Base-Backbone interact. energy: -1.061 local terms energy: -113.617221 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -362.228602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.228602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.228602 (E_RNA) where: Base-Base interactions energy: -244.146 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.395 local terms energy: -117.687959 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -31.312 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -323.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.565996 (E_RNA) where: Base-Base interactions energy: -221.838 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.091 local terms energy: -101.636596 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -352.877541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.877541 (E_RNA) where: Base-Base interactions energy: -238.701 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.356 local terms energy: -113.820239 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -322.523130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.523130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.523130 (E_RNA) where: Base-Base interactions energy: -220.193 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.334 local terms energy: -101.996193 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -264.252696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.252696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.252696 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -82.308 Base-Backbone interact. energy: 0.343 local terms energy: -99.910326 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -213.769798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.769798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.769798 (E_RNA) where: Base-Base interactions energy: -122.707 where: short stacking energy: -61.943 Base-Backbone interact. energy: -0.118 local terms energy: -90.944564 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -200.251315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251315 (E_RNA) where: Base-Base interactions energy: -116.203 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.186 local terms energy: -83.862033 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -122.172885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.172885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.172885 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.279 local terms energy: -77.253208 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -4.219 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -378.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.281484 (E_RNA) where: Base-Base interactions energy: -262.457 where: short stacking energy: -105.607 Base-Backbone interact. energy: 0.736 local terms energy: -116.560364 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -368.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068736 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.250 local terms energy: -120.189826 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -27.356 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -352.039374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.039374 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.050 local terms energy: -116.837142 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -325.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211606 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -98.570 Base-Backbone interact. energy: 0.148 local terms energy: -97.048912 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -373.579335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.579335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579335 (E_RNA) where: Base-Base interactions energy: -256.215 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.318 local terms energy: -117.047051 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -321.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282371 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.011 local terms energy: -102.960961 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -240.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.562635 (E_RNA) where: Base-Base interactions energy: -148.900 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.104 local terms energy: -91.558845 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -199.815666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.815666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.815666 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -63.186 Base-Backbone interact. energy: 0.477 local terms energy: -81.754961 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -6.631 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -120.464006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.464006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.464006 (E_RNA) where: Base-Base interactions energy: -44.957 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.350 local terms energy: -75.157349 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -180.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.021269 (E_RNA) where: Base-Base interactions energy: -116.184 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.866 local terms energy: -62.971562 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -2.345 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -377.068129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068129 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -99.626 Base-Backbone interact. energy: -1.187 local terms energy: -113.625714 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -362.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.503156 (E_RNA) where: Base-Base interactions energy: -247.356 where: short stacking energy: -94.782 Base-Backbone interact. energy: -1.542 local terms energy: -113.605400 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -28.186 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -357.138245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138245 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.702 local terms energy: -111.650581 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -360.989775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.989775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.989775 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.532 local terms energy: -102.005624 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -333.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.436876 (E_RNA) where: Base-Base interactions energy: -236.724 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.325 local terms energy: -96.387771 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -25.641 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -318.163947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.163947 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -94.511 Base-Backbone interact. energy: -0.487 local terms energy: -99.778319 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -28.329 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -262.978601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.978601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.978601 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -79.707 Base-Backbone interact. energy: -1.281 local terms energy: -104.645157 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -210.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221595 (E_RNA) where: Base-Base interactions energy: -119.227 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.527 local terms energy: -90.468287 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -124.047787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.047787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047787 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -34.365 Base-Backbone interact. energy: -1.703 local terms energy: -71.237569 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: 2.298 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -123.978666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.978666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.978666 (E_RNA) where: Base-Base interactions energy: -57.355 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.320 local terms energy: -66.303555 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -378.947118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947118 (E_RNA) where: Base-Base interactions energy: -264.055 where: short stacking energy: -102.220 Base-Backbone interact. energy: -0.538 local terms energy: -114.354632 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.648 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -369.691640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.691640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.691640 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.788 local terms energy: -108.740160 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -23.322 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -363.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411421 (E_RNA) where: Base-Base interactions energy: -251.519 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.798 local terms energy: -111.094261 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -29.429 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -331.007724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.007724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.007724 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.210 local terms energy: -105.915758 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -320.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909354 (E_RNA) where: Base-Base interactions energy: -216.736 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.221 local terms energy: -103.952430 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -320.675179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.675179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.675179 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -90.929 Base-Backbone interact. energy: 0.057 local terms energy: -96.155712 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -270.846193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.846193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.846193 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.336 local terms energy: -97.628317 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -219.873257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.873257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.873257 (E_RNA) where: Base-Base interactions energy: -137.565 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.421 local terms energy: -81.887724 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -10.474 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -123.377395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.377395 (E_RNA) where: Base-Base interactions energy: -47.991 where: short stacking energy: -46.522 Base-Backbone interact. energy: -0.157 local terms energy: -75.229584 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -6.115 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: 298 Temperature: 1.350000 Total energy: -117.653651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.653651 (E_RNA) where: Base-Base interactions energy: -45.382 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.309 local terms energy: -71.962728 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -368.029370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.029370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029370 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.645 local terms energy: -117.160642 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -368.059742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.059742 (E_RNA) where: Base-Base interactions energy: -245.697 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.164 local terms energy: -122.199024 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.656 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -366.830263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.830263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.830263 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -87.788 Base-Backbone interact. energy: -0.539 local terms energy: -110.979747 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -340.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.462178 (E_RNA) where: Base-Base interactions energy: -226.053 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.141 local terms energy: -114.268922 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -327.687231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687231 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.098 local terms energy: -100.200244 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -331.364520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.364520 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.533 local terms energy: -105.924666 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -268.951014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951014 (E_RNA) where: Base-Base interactions energy: -184.765 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.229 local terms energy: -83.956949 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -214.983354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.983354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.983354 (E_RNA) where: Base-Base interactions energy: -126.626 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.560 local terms energy: -87.796703 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -166.388000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.388000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.388000 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.048 local terms energy: -71.248793 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -3.326 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -138.237415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.237415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.237415 (E_RNA) where: Base-Base interactions energy: -80.117 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.194 local terms energy: -57.926209 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -380.662094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.662094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662094 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -102.637 Base-Backbone interact. energy: 0.372 local terms energy: -119.079771 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -369.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234034 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.944 local terms energy: -111.260039 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -29.027 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -365.871269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.871269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.871269 (E_RNA) where: Base-Base interactions energy: -265.590 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.449 local terms energy: -99.832415 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -25.111 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -345.867510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.867510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.867510 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.744 local terms energy: -108.476332 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.586 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -313.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.939456 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -84.683 Base-Backbone interact. energy: -0.284 local terms energy: -101.250214 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -317.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.384875 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.058 local terms energy: -97.298284 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -282.851853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.851853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.851853 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.363 local terms energy: -101.213184 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -21.700 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -196.453461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.453461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453461 (E_RNA) where: Base-Base interactions energy: -110.852 where: short stacking energy: -60.835 Base-Backbone interact. energy: 0.750 local terms energy: -86.351552 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -191.437692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.437692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.437692 (E_RNA) where: Base-Base interactions energy: -104.563 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.061 local terms energy: -86.812974 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -113.261598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.261598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.261598 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -31.675 Base-Backbone interact. energy: 0.452 local terms energy: -69.994145 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -385.902746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.902746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.902746 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.660 local terms energy: -119.619264 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -371.511773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511773 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -100.757 Base-Backbone interact. energy: -1.689 local terms energy: -112.538308 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -27.783 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -356.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.991417 (E_RNA) where: Base-Base interactions energy: -248.691 where: short stacking energy: -95.621 Base-Backbone interact. energy: -1.027 local terms energy: -107.273914 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -336.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.436940 (E_RNA) where: Base-Base interactions energy: -223.009 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.196 local terms energy: -113.232009 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.471 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -329.853037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.853037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853037 (E_RNA) where: Base-Base interactions energy: -224.370 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.230 local terms energy: -105.252743 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -290.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078565 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.086 local terms energy: -105.037120 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -308.429744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.429744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.429744 (E_RNA) where: Base-Base interactions energy: -209.395 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.418 local terms energy: -98.616762 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -182.353299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.353299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.353299 (E_RNA) where: Base-Base interactions energy: -98.513 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.148 local terms energy: -83.692386 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -8.197 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -208.249913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.249913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.249913 (E_RNA) where: Base-Base interactions energy: -137.716 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.725 local terms energy: -69.808293 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.534719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.534719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.534719 (E_RNA) where: Base-Base interactions energy: -43.703 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.748 local terms energy: -66.083910 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -372.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.961478 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -97.774 Base-Backbone interact. energy: -1.004 local terms energy: -109.930049 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -29.233 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -369.526934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.526934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.526934 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.932 local terms energy: -114.543747 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -31.026 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -339.598651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.598651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598651 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -102.970 Base-Backbone interact. energy: 0.053 local terms energy: -116.906789 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -348.350162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.350162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350162 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.248 local terms energy: -104.886353 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -332.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.059098 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.072 local terms energy: -108.186069 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -30.264 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -291.613255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.613255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613255 (E_RNA) where: Base-Base interactions energy: -195.931 where: short stacking energy: -80.288 Base-Backbone interact. energy: 1.038 local terms energy: -96.720025 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -20.587 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -318.052871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.052871 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.011 local terms energy: -102.306068 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -191.698122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.698122 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.076 local terms energy: -84.860703 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -191.221013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221013 (E_RNA) where: Base-Base interactions energy: -107.935 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.329 local terms energy: -82.956824 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -120.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.790228 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -53.064 Base-Backbone interact. energy: 1.523 local terms energy: -69.249958 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -376.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.715827 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -96.447 Base-Backbone interact. energy: -1.865 local terms energy: -114.645537 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -351.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684852 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.132 local terms energy: -112.404335 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -28.032 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: 303 Temperature: 1.000000 Total energy: -358.967819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.967819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967819 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.072 local terms energy: -96.534122 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -353.656974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.656974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.656974 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -89.116 Base-Backbone interact. energy: 0.130 local terms energy: -97.660889 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -20.930 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -326.852322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.852322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.852322 (E_RNA) where: Base-Base interactions energy: -221.965 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.144 local terms energy: -104.743407 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -320.973460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973460 (E_RNA) where: Base-Base interactions energy: -207.645 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.282 local terms energy: -113.610123 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -269.273562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.273562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273562 (E_RNA) where: Base-Base interactions energy: -169.260 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.068 local terms energy: -99.945537 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -212.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815987 (E_RNA) where: Base-Base interactions energy: -136.084 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.060 local terms energy: -76.671246 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -124.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.603919 (E_RNA) where: Base-Base interactions energy: -38.813 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.928 local terms energy: -84.862192 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -5.172 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -123.731487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.731487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.731487 (E_RNA) where: Base-Base interactions energy: -49.856 where: short stacking energy: -43.941 Base-Backbone interact. energy: -0.427 local terms energy: -73.448961 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -363.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.475996 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.236 local terms energy: -130.097672 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -362.472720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472720 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -96.969 Base-Backbone interact. energy: -1.027 local terms energy: -120.853661 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -360.966712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966712 (E_RNA) where: Base-Base interactions energy: -254.635 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.503 local terms energy: -105.829361 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -354.252715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.252715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252715 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.118 local terms energy: -109.729322 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -318.298832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298832 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -94.220 Base-Backbone interact. energy: 0.180 local terms energy: -105.925925 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -318.050474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.050474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.050474 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.458 local terms energy: -106.659766 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -186.781388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.781388 (E_RNA) where: Base-Base interactions energy: -103.878 where: short stacking energy: -64.505 Base-Backbone interact. energy: -1.235 local terms energy: -81.668020 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -280.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.783139 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.090 local terms energy: -102.633200 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -115.081629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081629 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.217 local terms energy: -73.969232 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -140.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542799 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -44.901 Base-Backbone interact. energy: -0.526 local terms energy: -66.758912 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -357.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608662 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.213 local terms energy: -113.336065 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -364.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.308889 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.251 local terms energy: -102.671771 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -374.130318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.130318 (E_RNA) where: Base-Base interactions energy: -257.457 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.334 local terms energy: -116.339487 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -26.172 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: -351.841259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841259 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.801 local terms energy: -107.767729 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -26.857 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -327.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.872451 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.152 local terms energy: -109.299708 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -330.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524182 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.188 local terms energy: -106.361249 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -29.313 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: 305 Temperature: 1.200000 Total energy: -201.232957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.232957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.232957 (E_RNA) where: Base-Base interactions energy: -116.396 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.949 local terms energy: -83.888355 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -7.370 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -250.885198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.885198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.885198 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.037 local terms energy: -91.916516 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -127.429993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.429993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.429993 (E_RNA) where: Base-Base interactions energy: -55.239 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.701 local terms energy: -71.490525 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -155.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.972865 (E_RNA) where: Base-Base interactions energy: -81.620 where: short stacking energy: -35.983 Base-Backbone interact. energy: 0.622 local terms energy: -74.975094 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -373.258696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.258696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.258696 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.373 local terms energy: -113.467696 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -30.126 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -349.686364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.686364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.686364 (E_RNA) where: Base-Base interactions energy: -237.846 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.157 local terms energy: -111.682707 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -26.660 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -369.039749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.039749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.039749 (E_RNA) where: Base-Base interactions energy: -256.672 where: short stacking energy: -95.170 Base-Backbone interact. energy: 0.917 local terms energy: -113.285213 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -352.503884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.503884 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.251 local terms energy: -109.514223 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.820 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: 306 Temperature: 1.100000 Total energy: -331.106620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106620 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.894 local terms energy: -106.073355 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -28.974 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -308.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.715384 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.646 local terms energy: -94.103577 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -245.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.799805 (E_RNA) where: Base-Base interactions energy: -168.038 where: short stacking energy: -73.534 Base-Backbone interact. energy: -0.214 local terms energy: -77.548073 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -231.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.758475 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.343 local terms energy: -86.374140 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -116.498874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498874 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.343 local terms energy: -69.943153 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -2.465 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -116.107894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.107894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.107894 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -31.961 Base-Backbone interact. energy: 1.251 local terms energy: -77.321216 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -1.559 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -372.567574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.567574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.567574 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -97.028 Base-Backbone interact. energy: -1.250 local terms energy: -103.323545 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -363.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.872052 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.584 local terms energy: -105.041246 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -340.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.000224 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.028 local terms energy: -117.194595 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -342.295892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.295892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.295892 (E_RNA) where: Base-Base interactions energy: -231.771 where: short stacking energy: -104.731 Base-Backbone interact. energy: -0.132 local terms energy: -110.392390 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -345.638771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.638771 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.378 local terms energy: -108.193818 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.683 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -303.500247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.500247 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -97.157 Base-Backbone interact. energy: 0.265 local terms energy: -99.842550 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -253.253997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.253997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.253997 (E_RNA) where: Base-Base interactions energy: -161.428 where: short stacking energy: -71.119 Base-Backbone interact. energy: -1.190 local terms energy: -90.635533 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -18.093 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -215.569398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569398 (E_RNA) where: Base-Base interactions energy: -131.430 where: short stacking energy: -54.213 Base-Backbone interact. energy: 0.617 local terms energy: -84.755792 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -121.169077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.169077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169077 (E_RNA) where: Base-Base interactions energy: -52.518 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.353 local terms energy: -68.298211 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -127.970674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.970674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.970674 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -30.793 Base-Backbone interact. energy: -1.112 local terms energy: -64.400475 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -377.042762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042762 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.384 local terms energy: -117.442938 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -369.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.316473 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -98.457 Base-Backbone interact. energy: 0.951 local terms energy: -112.235308 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -336.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.011778 (E_RNA) where: Base-Base interactions energy: -221.138 where: short stacking energy: -90.603 Base-Backbone interact. energy: -1.301 local terms energy: -113.572304 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -330.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.469576 (E_RNA) where: Base-Base interactions energy: -220.783 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.900 local terms energy: -108.786207 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -342.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.916694 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.957 local terms energy: -104.365104 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -23.919 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -324.031366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.031366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.031366 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.042 local terms energy: -96.116423 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -260.084772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.084772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.084772 (E_RNA) where: Base-Base interactions energy: -155.393 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.203 local terms energy: -104.488777 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -212.299752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299752 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.284 local terms energy: -85.569895 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -11.984 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -167.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.636922 (E_RNA) where: Base-Base interactions energy: -86.605 where: short stacking energy: -56.439 Base-Backbone interact. energy: 0.399 local terms energy: -81.431670 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -114.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.813687 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.244 local terms energy: -72.067783 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -375.697124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.697124 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -100.124 Base-Backbone interact. energy: -1.618 local terms energy: -111.059282 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -366.843591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.843591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.843591 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.589 local terms energy: -112.042050 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -346.499773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.499773 (E_RNA) where: Base-Base interactions energy: -233.228 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.334 local terms energy: -112.937742 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -350.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.747697 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.468 local terms energy: -111.820156 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -338.876165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.876165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.876165 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.238 local terms energy: -114.015649 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -321.859042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.859042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.859042 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.228 local terms energy: -104.153060 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -20.190 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -255.863963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.863963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.863963 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -77.176 Base-Backbone interact. energy: 0.255 local terms energy: -97.107656 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -157.675483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.675483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.675483 (E_RNA) where: Base-Base interactions energy: -79.859 where: short stacking energy: -48.098 Base-Backbone interact. energy: -0.170 local terms energy: -77.646199 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -208.926904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.926904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.926904 (E_RNA) where: Base-Base interactions energy: -119.840 where: short stacking energy: -72.833 Base-Backbone interact. energy: 1.979 local terms energy: -91.065725 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.845767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845767 (E_RNA) where: Base-Base interactions energy: -36.036 where: short stacking energy: -35.023 Base-Backbone interact. energy: 2.415 local terms energy: -73.224704 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -372.985553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.985553 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.968 local terms energy: -113.206855 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -24.722 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -371.621298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.621298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621298 (E_RNA) where: Base-Base interactions energy: -248.783 where: short stacking energy: -96.594 Base-Backbone interact. energy: -2.717 local terms energy: -120.121541 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -28.296 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: 310 Temperature: 1.000000 Total energy: -360.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.084907 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.392 local terms energy: -116.901092 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -22.103 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -336.326022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326022 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.145 local terms energy: -110.108183 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -337.692730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.692730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692730 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.729 local terms energy: -109.567500 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -26.823 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: 310 Temperature: 1.150000 Total energy: -312.467367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.467367 (E_RNA) where: Base-Base interactions energy: -210.287 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.253 local terms energy: -101.927073 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -20.082 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -267.217701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.217701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217701 (E_RNA) where: Base-Base interactions energy: -171.767 where: short stacking energy: -87.276 Base-Backbone interact. energy: -1.093 local terms energy: -94.358060 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -127.349542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.349542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.349542 (E_RNA) where: Base-Base interactions energy: -62.069 where: short stacking energy: -35.617 Base-Backbone interact. energy: 0.603 local terms energy: -65.883585 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -0.990 tors. eta vs tors. theta energy: -1.830 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -199.049518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.049518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.049518 (E_RNA) where: Base-Base interactions energy: -123.955 where: short stacking energy: -53.878 Base-Backbone interact. energy: 0.209 local terms energy: -75.302824 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -119.744128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.744128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.744128 (E_RNA) where: Base-Base interactions energy: -50.525 where: short stacking energy: -45.068 Base-Backbone interact. energy: -0.092 local terms energy: -69.127534 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -375.279252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.279252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.279252 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -104.371 Base-Backbone interact. energy: -1.157 local terms energy: -113.849637 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -24.631 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -374.115287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.115287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115287 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -97.627 Base-Backbone interact. energy: 0.127 local terms energy: -109.849893 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -355.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351996 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -97.315 Base-Backbone interact. energy: -0.220 local terms energy: -112.959057 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -337.056521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.056521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.056521 (E_RNA) where: Base-Base interactions energy: -225.021 where: short stacking energy: -100.708 Base-Backbone interact. energy: -0.074 local terms energy: -111.961608 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -27.529 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -321.006324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.006324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.006324 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.514 local terms energy: -100.076093 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -25.022 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -312.747636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.747636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.747636 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.318 local terms energy: -99.227358 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -267.768775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768775 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.167 local terms energy: -103.056503 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -202.510281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.510281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510281 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.358 local terms energy: -85.233019 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -117.935278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.935278 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -37.691 Base-Backbone interact. energy: 1.038 local terms energy: -79.646096 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -6.162 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -117.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.206216 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -42.701 Base-Backbone interact. energy: -1.377 local terms energy: -69.757724 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -380.794180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794180 (E_RNA) where: Base-Base interactions energy: -264.197 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.587 local terms energy: -116.010426 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -364.769476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769476 (E_RNA) where: Base-Base interactions energy: -257.050 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.947 local terms energy: -106.772633 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -346.899995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899995 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.628 local terms energy: -105.852748 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -337.971320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971320 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.545 local terms energy: -113.510995 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -337.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.377760 (E_RNA) where: Base-Base interactions energy: -230.198 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.742 local terms energy: -106.437954 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -23.969 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -317.589749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.589749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589749 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.745 local terms energy: -107.025286 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -24.921 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -261.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.199827 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -76.723 Base-Backbone interact. energy: -0.044 local terms energy: -93.072255 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -219.836780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836780 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -49.298 Base-Backbone interact. energy: -0.439 local terms energy: -90.512183 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -11.583 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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -118.816662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.816662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.816662 (E_RNA) where: Base-Base interactions energy: -48.627 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.060 local terms energy: -70.129285 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -118.168906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168906 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -52.230 Base-Backbone interact. energy: 0.614 local terms energy: -66.553752 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -381.619495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619495 (E_RNA) where: Base-Base interactions energy: -264.204 where: short stacking energy: -102.611 Base-Backbone interact. energy: -2.946 local terms energy: -114.469319 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -27.151 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -363.554208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.554208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554208 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.428 local terms energy: -111.088209 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -357.563984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.563984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.563984 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.219 local terms energy: -114.217829 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -28.856 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: 313 Temperature: 1.050000 Total energy: -334.226022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226022 (E_RNA) where: Base-Base interactions energy: -223.780 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.148 local terms energy: -110.298551 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -330.583868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.583868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.583868 (E_RNA) where: Base-Base interactions energy: -222.348 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.642 local terms energy: -107.593592 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -270.323032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323032 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.344 local terms energy: -92.476616 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -310.138658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.138658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138658 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -105.901 Base-Backbone interact. energy: 1.487 local terms energy: -97.552846 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -197.147405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.147405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.147405 (E_RNA) where: Base-Base interactions energy: -118.656 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.273 local terms energy: -78.218263 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -13.740 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: 313 Temperature: 1.300000 Total energy: -141.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.335921 (E_RNA) where: Base-Base interactions energy: -61.339 where: short stacking energy: -50.083 Base-Backbone interact. energy: 0.061 local terms energy: -80.057868 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -126.500286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500286 (E_RNA) where: Base-Base interactions energy: -73.434 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.344 local terms energy: -52.722871 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -2.303 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -358.480400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.480400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.480400 (E_RNA) where: Base-Base interactions energy: -243.828 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.241 local terms energy: -114.411311 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -385.005871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.005871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.005871 (E_RNA) where: Base-Base interactions energy: -264.287 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.393 local terms energy: -120.325148 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -365.800933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.800933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.800933 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.355 local terms energy: -105.525271 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -342.942419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.942419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.942419 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.690 local terms energy: -116.050729 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -27.701 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -332.912353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.912353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.912353 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -105.625 Base-Backbone interact. energy: 0.387 local terms energy: -99.460070 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -287.871465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.871465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.871465 (E_RNA) where: Base-Base interactions energy: -175.826 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.134 local terms energy: -111.912063 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -304.700961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.700961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.700961 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.256 local terms energy: -106.257980 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -215.777217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.777217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.777217 (E_RNA) where: Base-Base interactions energy: -122.904 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.061 local terms energy: -92.812515 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -19.765 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -136.938831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.938831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.938831 (E_RNA) where: Base-Base interactions energy: -64.367 where: short stacking energy: -38.588 Base-Backbone interact. energy: 0.359 local terms energy: -72.931309 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -7.390 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -127.160253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.160253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.160253 (E_RNA) where: Base-Base interactions energy: -54.235 where: short stacking energy: -33.837 Base-Backbone interact. energy: 0.901 local terms energy: -73.826955 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -366.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.237019 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.083 local terms energy: -121.963645 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -26.807 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -366.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.105016 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.410 local terms energy: -107.869190 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -366.954476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.954476 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.412 local terms energy: -103.386571 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -339.482140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.482140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.482140 (E_RNA) where: Base-Base interactions energy: -235.494 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.899 local terms energy: -103.089462 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.756 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -338.676464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.676464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.676464 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.104 local terms energy: -110.387061 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -26.969 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -323.307712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.307712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.307712 (E_RNA) where: Base-Base interactions energy: -213.616 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.217 local terms energy: -109.474074 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -274.129537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129537 (E_RNA) where: Base-Base interactions energy: -176.772 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.033 local terms energy: -97.324219 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -20.966 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -225.186903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.186903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.186903 (E_RNA) where: Base-Base interactions energy: -145.929 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.307 local terms energy: -78.950606 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -130.606798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.606798 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.200 local terms energy: -89.994259 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -148.777879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.777879 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -47.726 Base-Backbone interact. energy: -0.440 local terms energy: -65.773586 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -374.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.500045 (E_RNA) where: Base-Base interactions energy: -259.789 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.379 local terms energy: -114.331914 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -364.986819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.986819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.986819 (E_RNA) where: Base-Base interactions energy: -251.275 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.114 local terms energy: -113.597882 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -372.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.222483 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.245 local terms energy: -108.527912 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -24.103 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -337.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826353 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -103.992 Base-Backbone interact. energy: 0.203 local terms energy: -108.124452 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -319.482846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.482846 (E_RNA) where: Base-Base interactions energy: -227.488 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.206 local terms energy: -91.788807 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -312.410936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.410936 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.058 local terms energy: -92.949959 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -27.450 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -258.635189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.635189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.635189 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.284 local terms energy: -90.834075 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -271.740574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740574 (E_RNA) where: Base-Base interactions energy: -173.619 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.698 local terms energy: -97.423222 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -115.651358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.651358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.651358 (E_RNA) where: Base-Base interactions energy: -43.912 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.132 local terms energy: -71.607498 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -4.030 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -129.535805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.535805 (E_RNA) where: Base-Base interactions energy: -63.175 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.216 local terms energy: -66.144976 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -370.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147046 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -106.440 Base-Backbone interact. energy: 1.135 local terms energy: -112.757598 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -368.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054091 (E_RNA) where: Base-Base interactions energy: -259.386 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.387 local terms energy: -108.281071 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.591 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -362.377102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.377102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.377102 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.293 local terms energy: -111.850966 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -331.979389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.979389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979389 (E_RNA) where: Base-Base interactions energy: -215.973 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.714 local terms energy: -115.291885 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -332.990738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.990738 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.202 local terms energy: -95.627087 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -335.664601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.664601 (E_RNA) where: Base-Base interactions energy: -229.437 where: short stacking energy: -106.406 Base-Backbone interact. energy: 0.065 local terms energy: -106.292763 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -266.756765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.756765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.756765 (E_RNA) where: Base-Base interactions energy: -185.397 where: short stacking energy: -67.630 Base-Backbone interact. energy: 3.279 local terms energy: -84.638494 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -11.529 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -269.139758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.139758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.139758 (E_RNA) where: Base-Base interactions energy: -163.867 where: short stacking energy: -84.019 Base-Backbone interact. energy: 0.905 local terms energy: -106.177682 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -153.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.786216 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -52.121 Base-Backbone interact. energy: 0.661 local terms energy: -83.659137 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -8.410 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -117.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.985258 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.649 local terms energy: -68.337309 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -5.210 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: 318 Temperature: 0.900000 Total energy: -369.894954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.894954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.894954 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.555 local terms energy: -116.701214 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -377.207905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.207905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207905 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.710 local terms energy: -109.444423 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -338.970059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.970059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970059 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -105.022 Base-Backbone interact. energy: -0.268 local terms energy: -114.366286 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -26.853 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -351.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679486 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.276 local terms energy: -99.972064 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -22.154 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -345.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.449012 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.270 local terms energy: -110.005872 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -27.425 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -321.620904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.620904 (E_RNA) where: Base-Base interactions energy: -225.338 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.158 local terms energy: -96.124820 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -276.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.782998 (E_RNA) where: Base-Base interactions energy: -171.155 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.094 local terms energy: -105.533134 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -195.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.689676 (E_RNA) where: Base-Base interactions energy: -121.085 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.750 local terms energy: -73.854358 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -118.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.121876 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -28.056 Base-Backbone interact. energy: 1.348 local terms energy: -81.291584 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -113.756302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.756302 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.137 local terms energy: -68.950628 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 1.971 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -379.120653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120653 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -100.774 Base-Backbone interact. energy: -0.174 local terms energy: -118.544682 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -27.855 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -370.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.438218 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -94.145 Base-Backbone interact. energy: -1.038 local terms energy: -115.783785 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -344.694036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.694036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.694036 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -109.623 Base-Backbone interact. energy: 1.956 local terms energy: -114.800332 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -29.408 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -339.308653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308653 (E_RNA) where: Base-Base interactions energy: -227.642 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.246 local terms energy: -111.420308 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -25.999 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -346.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757365 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -97.532 Base-Backbone interact. energy: 0.307 local terms energy: -98.148166 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -284.419306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.419306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.419306 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.079 local terms energy: -104.014349 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -312.728865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.728865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.728865 (E_RNA) where: Base-Base interactions energy: -210.805 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.276 local terms energy: -101.647723 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -199.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.140763 (E_RNA) where: Base-Base interactions energy: -109.939 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.659 local terms energy: -88.542034 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -125.163183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.163183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.163183 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.180 local terms energy: -76.818393 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -7.934 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -108.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.156613 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.018 local terms energy: -71.902846 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -371.862891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.862891 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.323 local terms energy: -114.968677 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -368.883144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.883144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883144 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.249 local terms energy: -110.839429 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -28.606 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -362.898104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.898104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.898104 (E_RNA) where: Base-Base interactions energy: -248.409 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.945 local terms energy: -113.544442 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -345.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.845841 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.493 local terms energy: -116.873886 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -341.319491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.319491 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.200 local terms energy: -84.072498 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -297.862041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.862041 (E_RNA) where: Base-Base interactions energy: -183.695 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.772 local terms energy: -113.394765 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -314.637102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.637102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.637102 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -95.797 Base-Backbone interact. energy: -1.084 local terms energy: -103.741564 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -203.409444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.409444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.409444 (E_RNA) where: Base-Base interactions energy: -120.181 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.078 local terms energy: -83.150117 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -111.981878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.981878 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.846 local terms energy: -60.760253 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: 2.519 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -107.187577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.187577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.187577 (E_RNA) where: Base-Base interactions energy: -46.729 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.382 local terms energy: -60.076445 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -375.797958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.797958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.797958 (E_RNA) where: Base-Base interactions energy: -259.865 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.105 local terms energy: -115.827406 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -360.770841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770841 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.512 local terms energy: -105.747816 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -356.227217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.227217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227217 (E_RNA) where: Base-Base interactions energy: -237.456 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.792 local terms energy: -117.979184 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -35.086 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -351.591090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.591090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591090 (E_RNA) where: Base-Base interactions energy: -250.168 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.396 local terms energy: -101.026773 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -337.618881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.618881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.618881 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.217 local terms energy: -107.344125 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -318.826490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.826490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.826490 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.104 local terms energy: -102.043779 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -26.610 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -287.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.176793 (E_RNA) where: Base-Base interactions energy: -181.741 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.225 local terms energy: -105.210870 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -30.396 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: 321 Temperature: 1.250000 Total energy: -204.350466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.350466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.350466 (E_RNA) where: Base-Base interactions energy: -136.371 where: short stacking energy: -69.716 Base-Backbone interact. energy: 0.599 local terms energy: -68.578911 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -176.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.985057 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.946 local terms energy: -84.378195 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -124.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.892266 (E_RNA) where: Base-Base interactions energy: -54.329 where: short stacking energy: -46.537 Base-Backbone interact. energy: 0.008 local terms energy: -70.571427 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -375.111553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.111553 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.053 local terms energy: -112.592046 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -366.609687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.609687 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.232 local terms energy: -111.610479 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -364.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117390 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -97.636 Base-Backbone interact. energy: -1.529 local terms energy: -105.149610 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -353.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097771 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -106.988 Base-Backbone interact. energy: -0.009 local terms energy: -119.472332 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -324.238937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.238937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.238937 (E_RNA) where: Base-Base interactions energy: -216.287 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.020 local terms energy: -107.931807 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -316.590479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.590479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.590479 (E_RNA) where: Base-Base interactions energy: -215.954 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.453 local terms energy: -100.183994 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -265.288624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.288624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.288624 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.582 local terms energy: -98.860716 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -204.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.418913 (E_RNA) where: Base-Base interactions energy: -113.793 where: short stacking energy: -43.972 Base-Backbone interact. energy: 0.059 local terms energy: -90.684333 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -14.059 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -180.619580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.619580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.619580 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -64.008 Base-Backbone interact. energy: -1.133 local terms energy: -77.515636 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.264981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.264981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.264981 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.084 local terms energy: -71.784958 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -8.659 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -376.822776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822776 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.792 local terms energy: -116.559160 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -363.775928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.775928 (E_RNA) where: Base-Base interactions energy: -249.605 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.921 local terms energy: -113.249698 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -371.645611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.645611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645611 (E_RNA) where: Base-Base interactions energy: -251.073 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.231 local terms energy: -120.341809 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -27.698 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: 323 Temperature: 1.050000 Total energy: -349.036712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.036712 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.474 local terms energy: -122.459804 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -29.823 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -323.066552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.066552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.066552 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.208 local terms energy: -103.258290 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -278.991855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.991855 (E_RNA) where: Base-Base interactions energy: -178.716 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.527 local terms energy: -99.748238 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -328.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.983254 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.612 local terms energy: -109.606326 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -171.188872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188872 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -48.282 Base-Backbone interact. energy: 2.037 local terms energy: -87.238181 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -224.947300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947300 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.680 local terms energy: -82.608879 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -12.585 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -118.987723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.987723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.987723 (E_RNA) where: Base-Base interactions energy: -44.945 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.109 local terms energy: -73.933841 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -374.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889667 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.376 local terms energy: -110.350033 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -363.285301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.285301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.285301 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -93.647 Base-Backbone interact. energy: -1.826 local terms energy: -111.517668 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -362.349256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.349256 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.537 local terms energy: -112.093262 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -349.217813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217813 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.707 local terms energy: -113.012685 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -330.017281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.017281 (E_RNA) where: Base-Base interactions energy: -223.378 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.742 local terms energy: -105.896801 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -25.048 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -278.726355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.726355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.726355 (E_RNA) where: Base-Base interactions energy: -178.965 where: short stacking energy: -91.019 Base-Backbone interact. energy: -0.231 local terms energy: -99.530979 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -294.252800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252800 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.274 local terms energy: -90.235007 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -186.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.999795 (E_RNA) where: Base-Base interactions energy: -101.129 where: short stacking energy: -62.254 Base-Backbone interact. energy: -1.167 local terms energy: -84.703046 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -6.487 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -203.110437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110437 (E_RNA) where: Base-Base interactions energy: -126.599 where: short stacking energy: -54.936 Base-Backbone interact. energy: 0.540 local terms energy: -77.051160 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.912184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.912184 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.141 local terms energy: -68.962272 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -9.496 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: 325 Temperature: 0.900000 Total energy: -372.877500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877500 (E_RNA) where: Base-Base interactions energy: -259.629 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.826 local terms energy: -112.421819 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -373.360577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360577 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.482 local terms energy: -114.497541 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -361.138568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138568 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.658 local terms energy: -108.093744 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -328.394191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394191 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -101.994 Base-Backbone interact. energy: -0.029 local terms energy: -101.112900 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -333.392300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392300 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.342 local terms energy: -107.406638 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -307.721617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.721617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.721617 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.083 local terms energy: -96.837584 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -24.509 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -265.046142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.046142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.046142 (E_RNA) where: Base-Base interactions energy: -162.211 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.209 local terms energy: -102.626996 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -21.339 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -204.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864159 (E_RNA) where: Base-Base interactions energy: -124.907 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.387 local terms energy: -79.569880 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -9.300 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -180.862715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.862715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.862715 (E_RNA) where: Base-Base interactions energy: -102.965 where: short stacking energy: -59.105 Base-Backbone interact. energy: -0.188 local terms energy: -77.708819 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -124.679768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.679768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.679768 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.300 local terms energy: -73.683644 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -377.745894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745894 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.266 local terms energy: -118.749028 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -373.623735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623735 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.827 local terms energy: -114.877011 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -27.826 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -344.385111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.385111 (E_RNA) where: Base-Base interactions energy: -225.854 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.192 local terms energy: -118.339160 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -354.149141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.149141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149141 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.292 local terms energy: -104.150859 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -320.709566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.709566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709566 (E_RNA) where: Base-Base interactions energy: -218.414 where: short stacking energy: -92.168 Base-Backbone interact. energy: 0.021 local terms energy: -102.316918 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -322.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.846168 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.358 local terms energy: -114.065936 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -254.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013961 (E_RNA) where: Base-Base interactions energy: -167.599 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.827 local terms energy: -85.588056 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -207.933671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.933671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.933671 (E_RNA) where: Base-Base interactions energy: -122.777 where: short stacking energy: -57.673 Base-Backbone interact. energy: 0.258 local terms energy: -85.415098 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -6.998 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -183.096767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.096767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.096767 (E_RNA) where: Base-Base interactions energy: -107.685 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.293 local terms energy: -75.118495 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -118.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232271 (E_RNA) where: Base-Base interactions energy: -51.309 where: short stacking energy: -51.309 Base-Backbone interact. energy: 2.642 local terms energy: -69.565414 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -5.467 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: 327 Temperature: 0.900000 Total energy: -376.407893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.407893 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -104.346 Base-Backbone interact. energy: 0.225 local terms energy: -114.313239 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -338.460958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460958 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.131 local terms energy: -110.076788 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -363.696076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696076 (E_RNA) where: Base-Base interactions energy: -252.329 where: short stacking energy: -93.553 Base-Backbone interact. energy: 1.744 local terms energy: -113.110981 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -347.686272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.686272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.686272 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.376 local terms energy: -115.369198 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -27.554 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -333.423850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.423850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.423850 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.158 local terms energy: -108.528420 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -32.032 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -308.911315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.911315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.911315 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.341 local terms energy: -100.747005 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -278.088332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.088332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.088332 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -96.653 Base-Backbone interact. energy: 0.546 local terms energy: -85.944363 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -176.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.420862 (E_RNA) where: Base-Base interactions energy: -96.428 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.494 local terms energy: -79.498891 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -183.960638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.960638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.960638 (E_RNA) where: Base-Base interactions energy: -99.399 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.179 local terms energy: -84.382405 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -124.395570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.395570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.395570 (E_RNA) where: Base-Base interactions energy: -41.323 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.744 local terms energy: -82.328789 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -8.013 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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -381.908509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.908509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.908509 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.746 local terms energy: -116.813805 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -344.881469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881469 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.016 local terms energy: -113.852371 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -356.666378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666378 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -94.615 Base-Backbone interact. energy: -1.837 local terms energy: -111.172485 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.420 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -353.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.000080 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -105.917 Base-Backbone interact. energy: 2.097 local terms energy: -116.890846 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -30.011 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -337.545531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.545531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.545531 (E_RNA) where: Base-Base interactions energy: -230.896 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.481 local terms energy: -106.167807 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -335.051786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.051786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.051786 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -107.039 Base-Backbone interact. energy: -1.730 local terms energy: -104.556400 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -28.815 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -273.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.865901 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -74.277 Base-Backbone interact. energy: -1.192 local terms energy: -94.986113 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -174.108633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.108633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.108633 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -55.143 Base-Backbone interact. energy: 0.287 local terms energy: -79.532816 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -130.039435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039435 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -50.516 Base-Backbone interact. energy: -0.216 local terms energy: -79.306546 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -177.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.595357 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.143 local terms energy: -78.319256 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -376.508858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.508858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508858 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.856 local terms energy: -118.366060 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -375.852320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852320 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.785 local terms energy: -118.204214 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -351.073090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.073090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.073090 (E_RNA) where: Base-Base interactions energy: -229.839 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.093 local terms energy: -121.140730 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -31.701 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -340.513177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.513177 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.059 local terms energy: -110.802588 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -352.557970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.557970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.557970 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -96.764 Base-Backbone interact. energy: 0.039 local terms energy: -113.409851 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -315.800267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800267 (E_RNA) where: Base-Base interactions energy: -209.657 where: short stacking energy: -86.573 Base-Backbone interact. energy: 0.419 local terms energy: -106.562647 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -275.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.304490 (E_RNA) where: Base-Base interactions energy: -187.618 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.060 local terms energy: -87.625824 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -19.818 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -188.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872052 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -51.381 Base-Backbone interact. energy: 0.018 local terms energy: -86.572957 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -125.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.744266 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.102 local terms energy: -69.939811 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -172.350532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.350532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.350532 (E_RNA) where: Base-Base interactions energy: -104.064 where: short stacking energy: -50.756 Base-Backbone interact. energy: 1.472 local terms energy: -69.757701 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -6.137 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -373.724894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724894 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -97.787 Base-Backbone interact. energy: 1.093 local terms energy: -112.088462 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -369.811952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.811952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.811952 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -95.278 Base-Backbone interact. energy: -1.479 local terms energy: -114.715077 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -341.590966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590966 (E_RNA) where: Base-Base interactions energy: -223.174 where: short stacking energy: -94.699 Base-Backbone interact. energy: 0.223 local terms energy: -118.639961 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -340.476607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476607 (E_RNA) where: Base-Base interactions energy: -223.729 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.438 local terms energy: -116.308989 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -345.250308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.250308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250308 (E_RNA) where: Base-Base interactions energy: -239.064 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.240 local terms energy: -105.946044 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -27.991 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -325.849407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849407 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.282 local terms energy: -106.091185 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -260.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.017458 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -78.440 Base-Backbone interact. energy: -1.212 local terms energy: -95.191587 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -176.959055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959055 (E_RNA) where: Base-Base interactions energy: -105.539 where: short stacking energy: -57.146 Base-Backbone interact. energy: 0.601 local terms energy: -72.021414 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -128.324894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.324894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.324894 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.601 local terms energy: -78.657630 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -114.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526272 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.666 local terms energy: -66.200648 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -377.193591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.193591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.193591 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.763 local terms energy: -112.786346 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -348.699770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.699770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699770 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -102.389 Base-Backbone interact. energy: 0.286 local terms energy: -109.035642 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -31.110 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -365.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.864289 (E_RNA) where: Base-Base interactions energy: -252.183 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.729 local terms energy: -112.952699 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -28.434 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: 331 Temperature: 1.050000 Total energy: -350.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.005587 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.121 local terms energy: -106.920155 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.008 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -323.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.918537 (E_RNA) where: Base-Base interactions energy: -216.163 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.086 local terms energy: -107.669171 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -304.385451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.385451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385451 (E_RNA) where: Base-Base interactions energy: -208.862 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.060 local terms energy: -95.463340 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -16.254 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -256.798411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.798411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.798411 (E_RNA) where: Base-Base interactions energy: -162.648 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.112 local terms energy: -94.038875 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -157.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.491728 (E_RNA) where: Base-Base interactions energy: -78.529 where: short stacking energy: -52.381 Base-Backbone interact. energy: 0.258 local terms energy: -79.220675 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -8.094 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -130.895351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.895351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.895351 (E_RNA) where: Base-Base interactions energy: -54.143 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.374 local terms energy: -76.378666 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -4.424 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -115.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.082830 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -38.946 Base-Backbone interact. energy: 0.105 local terms energy: -76.241257 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -370.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.067968 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.420 local terms energy: -127.011639 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -32.104 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -366.634549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.634549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.634549 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -93.654 Base-Backbone interact. energy: -1.456 local terms energy: -110.138200 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -353.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.561249 (E_RNA) where: Base-Base interactions energy: -245.726 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.489 local terms energy: -107.346633 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.240 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -361.657335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657335 (E_RNA) where: Base-Base interactions energy: -248.533 where: short stacking energy: -92.689 Base-Backbone interact. energy: -1.529 local terms energy: -111.595531 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -322.017088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017088 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.329 local terms energy: -99.366538 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -298.586057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.586057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.586057 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.150 local terms energy: -95.326875 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -283.292185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.292185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.292185 (E_RNA) where: Base-Base interactions energy: -179.121 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.038 local terms energy: -104.133228 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -228.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841959 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -67.012 Base-Backbone interact. energy: 0.504 local terms energy: -85.188907 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -14.216 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -117.378182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.378182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.378182 (E_RNA) where: Base-Base interactions energy: -42.993 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.286 local terms energy: -74.098562 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -117.169640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169640 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.154 local terms energy: -63.573661 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -376.667814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.667814 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -113.251 Base-Backbone interact. energy: 0.176 local terms energy: -134.455608 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -352.526708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526708 (E_RNA) where: Base-Base interactions energy: -237.224 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.465 local terms energy: -114.838117 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -356.497864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.497864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.497864 (E_RNA) where: Base-Base interactions energy: -248.982 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.213 local terms energy: -107.303393 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -364.941289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.941289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941289 (E_RNA) where: Base-Base interactions energy: -259.056 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.824 local terms energy: -105.061197 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -26.771 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -324.900451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.900451 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.295 local terms energy: -109.145441 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.690 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -293.477953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.477953 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -92.552 Base-Backbone interact. energy: 1.053 local terms energy: -105.047653 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -22.685 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -317.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.086625 (E_RNA) where: Base-Base interactions energy: -207.270 where: short stacking energy: -90.239 Base-Backbone interact. energy: 1.166 local terms energy: -110.982710 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -127.942796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.942796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.942796 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.358 local terms energy: -79.861882 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -229.025923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.025923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.025923 (E_RNA) where: Base-Base interactions energy: -158.899 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.129 local terms energy: -69.998115 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -10.657 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: 333 Temperature: 1.350000 Total energy: -126.037153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.037153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.037153 (E_RNA) where: Base-Base interactions energy: -43.646 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.066 local terms energy: -82.324584 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -13.676 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -365.541666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541666 (E_RNA) where: Base-Base interactions energy: -247.817 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.013 local terms energy: -117.711562 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -366.616087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616087 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -107.958 Base-Backbone interact. energy: 1.366 local terms energy: -118.149567 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -31.229 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -362.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024640 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.382 local terms energy: -112.467406 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -24.275 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -358.773401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.773401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.773401 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -94.241 Base-Backbone interact. energy: 0.236 local terms energy: -110.842716 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -26.959 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -324.945112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.945112 (E_RNA) where: Base-Base interactions energy: -224.670 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.146 local terms energy: -100.128913 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -287.617055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.617055 (E_RNA) where: Base-Base interactions energy: -182.318 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.266 local terms energy: -105.033199 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -318.031171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.031171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.031171 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.495 local terms energy: -103.618370 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -22.120 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -133.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.620143 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.135 local terms energy: -84.132542 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -6.195 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -189.067608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067608 (E_RNA) where: Base-Base interactions energy: -114.473 where: short stacking energy: -59.114 Base-Backbone interact. energy: -1.080 local terms energy: -73.515083 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.301379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301379 (E_RNA) where: Base-Base interactions energy: -28.999 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.192 local terms energy: -78.110784 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -354.601017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.601017 (E_RNA) where: Base-Base interactions energy: -239.570 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.005 local terms energy: -115.025464 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -30.579 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -356.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366205 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.841 local terms energy: -112.561297 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -28.664 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -369.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187331 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.369 local terms energy: -118.509055 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -341.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149971 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.132 local terms energy: -119.948338 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -361.746448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.746448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.746448 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.571 local terms energy: -108.575611 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -324.154358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.154358 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.273 local terms energy: -103.406417 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -272.468562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468562 (E_RNA) where: Base-Base interactions energy: -181.569 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.392 local terms energy: -90.507888 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -198.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.399183 (E_RNA) where: Base-Base interactions energy: -116.457 where: short stacking energy: -60.209 Base-Backbone interact. energy: -1.459 local terms energy: -80.483529 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -131.668251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.668251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.668251 (E_RNA) where: Base-Base interactions energy: -55.107 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.192 local terms energy: -76.368411 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -7.477 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: 335 Temperature: 1.350000 Total energy: -121.028499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.028499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.028499 (E_RNA) where: Base-Base interactions energy: -56.977 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.357 local terms energy: -63.694370 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: 1.893 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -362.497201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.497201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.497201 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.486 local terms energy: -117.173201 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -27.624 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -363.687611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.687611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.687611 (E_RNA) where: Base-Base interactions energy: -254.519 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.719 local terms energy: -108.449358 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -343.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.330760 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.200 local terms energy: -112.426133 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -32.376 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -354.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.120010 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.493 local terms energy: -101.943209 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -346.012384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.012384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.012384 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.178 local terms energy: -96.102652 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -21.330 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -319.127428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.127428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.127428 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.478 local terms energy: -111.811847 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -24.465 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -269.836409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.836409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836409 (E_RNA) where: Base-Base interactions energy: -184.560 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.153 local terms energy: -85.123343 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -16.893 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -183.249068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.249068 (E_RNA) where: Base-Base interactions energy: -104.567 where: short stacking energy: -53.773 Base-Backbone interact. energy: 1.198 local terms energy: -79.880653 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -128.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.138293 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.266 local terms energy: -74.750446 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -2.597 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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -116.645787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645787 (E_RNA) where: Base-Base interactions energy: -44.083 where: short stacking energy: -43.699 Base-Backbone interact. energy: -0.447 local terms energy: -72.115101 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -356.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.456449 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -116.744 Base-Backbone interact. energy: -1.444 local terms energy: -113.689405 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -366.951667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951667 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.442 local terms energy: -108.105335 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -342.504836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.504836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.504836 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.122 local terms energy: -107.044880 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -341.982730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.982730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.982730 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.732 local terms energy: -98.245350 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -9.724 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -355.121904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121904 (E_RNA) where: Base-Base interactions energy: -247.829 where: short stacking energy: -93.494 Base-Backbone interact. energy: -1.113 local terms energy: -106.180315 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -316.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.472736 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.679 local terms energy: -99.577744 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -285.340235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.340235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.340235 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.017 local terms energy: -109.440430 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -209.183972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.183972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183972 (E_RNA) where: Base-Base interactions energy: -116.943 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.197 local terms energy: -92.043439 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -16.022 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -125.707039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.707039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.707039 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.799 local terms energy: -72.610024 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -109.441635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441635 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.327 local terms energy: -65.350440 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -0.942 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -376.811068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811068 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.203 local terms energy: -113.242431 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -349.095434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.095434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.095434 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.022 local terms energy: -115.079559 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -355.208268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.208268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208268 (E_RNA) where: Base-Base interactions energy: -253.150 where: short stacking energy: -97.713 Base-Backbone interact. energy: -1.147 local terms energy: -100.910784 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -331.231693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231693 (E_RNA) where: Base-Base interactions energy: -220.931 where: short stacking energy: -102.310 Base-Backbone interact. energy: 0.517 local terms energy: -110.817729 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -338.483349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.483349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483349 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -80.605 Base-Backbone interact. energy: 0.313 local terms energy: -109.796748 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -305.109709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.109709 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.900 local terms energy: -92.800570 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -14.910 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -285.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.119557 (E_RNA) where: Base-Base interactions energy: -182.811 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.168 local terms energy: -102.140512 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -29.125 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -203.993624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.993624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.993624 (E_RNA) where: Base-Base interactions energy: -123.331 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.263 local terms energy: -80.398978 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -12.924 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -131.724427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.724427 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -38.900 Base-Backbone interact. energy: -0.254 local terms energy: -81.589415 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -111.300165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.300165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.300165 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.546 local terms energy: -61.708775 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -368.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347115 (E_RNA) where: Base-Base interactions energy: -256.519 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.021 local terms energy: -111.807190 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -368.087042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087042 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.365 local terms energy: -111.848508 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -344.174099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.174099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.174099 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -106.737 Base-Backbone interact. energy: 0.651 local terms energy: -108.648267 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -352.440894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.440894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.440894 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.605 local terms energy: -104.966999 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -333.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.526510 (E_RNA) where: Base-Base interactions energy: -229.398 where: short stacking energy: -101.246 Base-Backbone interact. energy: -1.110 local terms energy: -103.018346 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -322.430442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.430442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.430442 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -95.166 Base-Backbone interact. energy: -0.117 local terms energy: -102.655248 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -8.881 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -270.286315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.286315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.286315 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -82.130 Base-Backbone interact. energy: -1.156 local terms energy: -101.382086 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -207.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.717726 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.077 local terms energy: -86.107024 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -16.802 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -119.255336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.255336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.255336 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -28.932 Base-Backbone interact. energy: -0.295 local terms energy: -82.730942 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: 1.746 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -122.689778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.689778 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.484 local terms energy: -69.469223 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -383.433524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.433524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.433524 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -103.994 Base-Backbone interact. energy: -1.429 local terms energy: -122.539641 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -367.545247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.545247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.545247 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.114 local terms energy: -108.555038 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -27.842 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -364.995315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995315 (E_RNA) where: Base-Base interactions energy: -256.678 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.101 local terms energy: -108.216825 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -331.569946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.569946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.569946 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.346 local terms energy: -109.951009 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -25.391 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -327.936170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936170 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.094 local terms energy: -101.962459 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -24.189 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -322.752616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.752616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752616 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -88.529 Base-Backbone interact. energy: -1.357 local terms energy: -96.761466 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -20.414 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -270.829291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829291 (E_RNA) where: Base-Base interactions energy: -167.956 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.451 local terms energy: -102.422446 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -205.649030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.649030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.649030 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.180 local terms energy: -81.779452 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.310 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -125.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.068931 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -25.538 Base-Backbone interact. energy: -0.648 local terms energy: -83.668564 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.170030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.170030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.170030 (E_RNA) where: Base-Base interactions energy: -51.595 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.264 local terms energy: -67.311135 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -375.543140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543140 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.397 local terms energy: -115.026384 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -28.883 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -360.004724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.004724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.004724 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.361 local terms energy: -103.453936 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -20.400 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -362.436894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436894 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.165 local terms energy: -112.508581 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -337.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550327 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -98.116 Base-Backbone interact. energy: -1.800 local terms energy: -112.641805 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -327.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.919205 (E_RNA) where: Base-Base interactions energy: -223.867 where: short stacking energy: -102.014 Base-Backbone interact. energy: 0.002 local terms energy: -104.054993 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -26.707 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -279.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.277887 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -94.459 Base-Backbone interact. energy: 0.724 local terms energy: -105.236023 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -324.881125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.881125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.881125 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.045 local terms energy: -101.582860 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.370 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -194.451586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.451586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.451586 (E_RNA) where: Base-Base interactions energy: -103.185 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.336 local terms energy: -90.930864 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -6.819 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: 341 Temperature: 1.300000 Total energy: -111.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.897370 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.299 local terms energy: -72.605398 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -5.604 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: 341 Temperature: 1.350000 Total energy: -112.130941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.130941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.130941 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -36.959 Base-Backbone interact. energy: -1.550 local terms energy: -69.974544 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -378.288261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.288261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288261 (E_RNA) where: Base-Base interactions energy: -266.511 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.308 local terms energy: -111.470044 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -376.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.194645 (E_RNA) where: Base-Base interactions energy: -263.186 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.712 local terms energy: -112.297336 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -354.196170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196170 (E_RNA) where: Base-Base interactions energy: -243.909 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.284 local terms energy: -110.002859 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -25.944 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -328.439155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439155 (E_RNA) where: Base-Base interactions energy: -223.344 where: short stacking energy: -96.281 Base-Backbone interact. energy: -0.559 local terms energy: -104.535736 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -298.050501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.050501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.050501 (E_RNA) where: Base-Base interactions energy: -197.227 where: short stacking energy: -98.453 Base-Backbone interact. energy: -0.603 local terms energy: -100.220886 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -319.518292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.518292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.518292 (E_RNA) where: Base-Base interactions energy: -225.057 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.505 local terms energy: -93.956627 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -292.436382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436382 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.152 local terms energy: -75.857549 where: bonds (distance) C4'-P energy: -0.793 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -20.722 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -206.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.770715 (E_RNA) where: Base-Base interactions energy: -126.209 where: short stacking energy: -62.328 Base-Backbone interact. energy: -0.773 local terms energy: -79.789048 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -120.007572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007572 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -45.000 Base-Backbone interact. energy: -1.498 local terms energy: -72.012895 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 2.336 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -123.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.466623 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.250 local terms energy: -67.008039 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -376.104637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.104637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.104637 (E_RNA) where: Base-Base interactions energy: -266.795 where: short stacking energy: -101.202 Base-Backbone interact. energy: -1.301 local terms energy: -108.007961 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.796 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -376.886873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.886873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886873 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.134 local terms energy: -122.123163 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -21.135 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -359.474013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.474013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.474013 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -95.283 Base-Backbone interact. energy: 2.165 local terms energy: -110.405142 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -332.630594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.630594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.630594 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -96.896 Base-Backbone interact. energy: -2.430 local terms energy: -105.761766 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -270.970041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.970041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.970041 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.490 local terms energy: -99.900817 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -24.540 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -323.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.823608 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.028 local terms energy: -107.834777 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -19.118 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -279.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.981038 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.418 local terms energy: -97.829104 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -255.878284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.878284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.878284 (E_RNA) where: Base-Base interactions energy: -166.216 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.239 local terms energy: -89.422972 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: 0.352 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -132.389487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.389487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.389487 (E_RNA) where: Base-Base interactions energy: -62.126 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.227 local terms energy: -70.036469 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -142.313246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.313246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.313246 (E_RNA) where: Base-Base interactions energy: -54.251 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.201 local terms energy: -87.861154 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -11.064 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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -378.299140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.299140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299140 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.693 local terms energy: -116.008031 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -366.071561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.071561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.071561 (E_RNA) where: Base-Base interactions energy: -251.401 where: short stacking energy: -100.322 Base-Backbone interact. energy: -2.520 local terms energy: -112.149690 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -367.253357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.253357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.253357 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.612 local terms energy: -119.989101 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -340.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928086 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -100.908 Base-Backbone interact. energy: -1.675 local terms energy: -107.615253 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -316.299478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.299478 (E_RNA) where: Base-Base interactions energy: -217.178 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.091 local terms energy: -99.030637 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.952 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -269.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619777 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.531 local terms energy: -96.112998 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -256.960434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.960434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.960434 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.217 local terms energy: -85.818933 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -21.919 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -280.599797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599797 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.994 local terms energy: -95.886110 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -168.298220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.298220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.298220 (E_RNA) where: Base-Base interactions energy: -98.283 where: short stacking energy: -58.114 Base-Backbone interact. energy: 1.560 local terms energy: -71.575707 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -116.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.369435 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.289 local terms energy: -71.179097 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -5.801 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: 345 Temperature: 0.900000 Total energy: -373.820673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.820673 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.350 local terms energy: -114.040940 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -372.446873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446873 (E_RNA) where: Base-Base interactions energy: -255.237 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.380 local terms energy: -116.830206 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -349.601754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.601754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.601754 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.173 local terms energy: -104.645189 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -21.408 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: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -324.135050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.135050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.135050 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.115 local terms energy: -105.902216 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.350 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -332.742890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.742890 (E_RNA) where: Base-Base interactions energy: -218.467 where: short stacking energy: -94.318 Base-Backbone interact. energy: -2.984 local terms energy: -111.291353 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -260.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.188599 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.190 local terms energy: -98.255036 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -20.124 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -279.206087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.206087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.206087 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.104 local terms energy: -101.069206 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -23.282 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -253.772983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.772983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772983 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.117 local terms energy: -91.866145 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -174.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111461 (E_RNA) where: Base-Base interactions energy: -87.409 where: short stacking energy: -50.822 Base-Backbone interact. energy: -1.008 local terms energy: -85.694813 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -8.786 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: 345 Temperature: 1.350000 Total energy: -125.577722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.577722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.577722 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.807 local terms energy: -81.740741 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -2.585 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -375.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.210603 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.953 local terms energy: -118.091830 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -368.488825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.488825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.488825 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -99.833 Base-Backbone interact. energy: 0.602 local terms energy: -111.473686 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -364.652506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.652506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.652506 (E_RNA) where: Base-Base interactions energy: -253.222 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.946 local terms energy: -110.483897 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -25.393 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -333.968623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.968623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.968623 (E_RNA) where: Base-Base interactions energy: -226.319 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.167 local terms energy: -107.482956 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.420 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -329.221268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221268 (E_RNA) where: Base-Base interactions energy: -220.516 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.429 local terms energy: -108.276196 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -24.744 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -263.915144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915144 (E_RNA) where: Base-Base interactions energy: -173.905 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.090 local terms energy: -89.919803 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -283.251219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.251219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.251219 (E_RNA) where: Base-Base interactions energy: -178.431 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.095 local terms energy: -104.724976 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -226.310133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.310133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.310133 (E_RNA) where: Base-Base interactions energy: -134.775 where: short stacking energy: -67.785 Base-Backbone interact. energy: -1.332 local terms energy: -90.202933 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -162.954632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.954632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.954632 (E_RNA) where: Base-Base interactions energy: -82.719 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.723 local terms energy: -79.512125 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -6.597 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: 346 Temperature: 1.350000 Total energy: -144.394536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.394536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.394536 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -37.511 Base-Backbone interact. energy: 2.029 local terms energy: -77.974771 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -379.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.043989 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -96.535 Base-Backbone interact. energy: -1.349 local terms energy: -113.221364 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -25.213 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -369.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486066 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -107.524 Base-Backbone interact. energy: 1.610 local terms energy: -114.032766 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -359.531708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531708 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -98.839 Base-Backbone interact. energy: 3.816 local terms energy: -99.205872 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -23.520 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -331.041325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.041325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.041325 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.228 local terms energy: -102.969159 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -322.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689579 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.083 local terms energy: -103.817097 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -271.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.196058 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.656 local terms energy: -100.899302 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -269.457192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.457192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.457192 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.522 local terms energy: -98.698943 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -186.762929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762929 (E_RNA) where: Base-Base interactions energy: -104.911 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.540 local terms energy: -81.311981 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -14.577 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -208.896033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896033 (E_RNA) where: Base-Base interactions energy: -134.112 where: short stacking energy: -69.281 Base-Backbone interact. energy: 0.533 local terms energy: -75.317111 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -11.527 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -168.799408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.799408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.799408 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.158 local terms energy: -84.841756 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -375.357217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.357217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.357217 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -104.012 Base-Backbone interact. energy: 0.379 local terms energy: -116.052921 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -377.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.546338 (E_RNA) where: Base-Base interactions energy: -272.239 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.335 local terms energy: -104.972157 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -26.812 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -365.173639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.173639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.173639 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.476 local terms energy: -112.470003 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -323.246954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.246954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.246954 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -89.679 Base-Backbone interact. energy: 0.080 local terms energy: -101.675711 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -319.112748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112748 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -92.185 Base-Backbone interact. energy: 0.634 local terms energy: -102.701078 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.068 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -269.093807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.093807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.093807 (E_RNA) where: Base-Base interactions energy: -178.108 where: short stacking energy: -87.511 Base-Backbone interact. energy: 1.111 local terms energy: -92.096188 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -268.338587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.338587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.338587 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -78.999 Base-Backbone interact. energy: -0.238 local terms energy: -103.230190 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -166.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573353 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.577 local terms energy: -89.517327 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -227.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048659 (E_RNA) where: Base-Base interactions energy: -138.499 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.417 local terms energy: -88.133066 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -132.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.916338 (E_RNA) where: Base-Base interactions energy: -77.225 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.701 local terms energy: -54.990175 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: 0.513 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -383.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.437569 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.913 local terms energy: -121.256583 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -30.091 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: 349 Temperature: 0.950000 Total energy: -382.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761918 (E_RNA) where: Base-Base interactions energy: -260.771 where: short stacking energy: -104.705 Base-Backbone interact. energy: 0.571 local terms energy: -122.561675 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -354.558453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.558453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.558453 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.146 local terms energy: -111.052107 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -317.573718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.573718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.573718 (E_RNA) where: Base-Base interactions energy: -221.536 where: short stacking energy: -99.560 Base-Backbone interact. energy: 2.419 local terms energy: -98.456629 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -314.330030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.330030 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.123 local terms energy: -106.964326 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -24.562 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -293.022666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.022666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.022666 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.224 local terms energy: -113.052841 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -278.747022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.747022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.747022 (E_RNA) where: Base-Base interactions energy: -182.323 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.657 local terms energy: -95.767798 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -203.074905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.074905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.074905 (E_RNA) where: Base-Base interactions energy: -120.889 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.195 local terms energy: -81.990971 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -131.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567300 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -39.672 Base-Backbone interact. energy: -0.223 local terms energy: -78.998393 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -123.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602555 (E_RNA) where: Base-Base interactions energy: -44.209 where: short stacking energy: -40.111 Base-Backbone interact. energy: 0.836 local terms energy: -80.229007 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -383.505149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505149 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.824 local terms energy: -112.243143 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -367.839372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.839372 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.639 local terms energy: -104.866978 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -360.482424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482424 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.308 local terms energy: -108.962880 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.595 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: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -323.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.558782 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.081 local terms energy: -106.311589 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -316.781044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.781044 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.811 local terms energy: -103.120051 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -281.395305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.395305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.395305 (E_RNA) where: Base-Base interactions energy: -177.525 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.325 local terms energy: -103.545303 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -277.245291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.245291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.245291 (E_RNA) where: Base-Base interactions energy: -185.239 where: short stacking energy: -91.877 Base-Backbone interact. energy: -1.159 local terms energy: -90.847553 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -27.286 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -211.192632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.192632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.192632 (E_RNA) where: Base-Base interactions energy: -125.538 where: short stacking energy: -60.061 Base-Backbone interact. energy: -0.393 local terms energy: -85.261368 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -110.175854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.175854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.175854 (E_RNA) where: Base-Base interactions energy: -30.372 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.055 local terms energy: -79.748629 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -148.863474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.863474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.863474 (E_RNA) where: Base-Base interactions energy: -79.045 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.244 local terms energy: -69.574806 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -2.386 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -387.762057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.762057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762057 (E_RNA) where: Base-Base interactions energy: -266.644 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.509 local terms energy: -120.609083 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -372.471074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.471074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471074 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.278 local terms energy: -108.182951 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -356.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501011 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -100.566 Base-Backbone interact. energy: 0.441 local terms energy: -112.944335 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.548 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -336.259371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.259371 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.161 local terms energy: -108.178452 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -310.053121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.053121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.053121 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.588 local terms energy: -105.401423 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -279.843138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.843138 (E_RNA) where: Base-Base interactions energy: -174.593 where: short stacking energy: -93.335 Base-Backbone interact. energy: 1.126 local terms energy: -106.375996 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -27.237 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -260.005500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.005500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.005500 (E_RNA) where: Base-Base interactions energy: -160.779 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.348 local terms energy: -98.878738 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -217.271273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.271273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271273 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.239 local terms energy: -78.137743 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -14.369 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: 351 Temperature: 1.300000 Total energy: -121.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.637627 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.243 local terms energy: -79.684705 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -156.453582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.453582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.453582 (E_RNA) where: Base-Base interactions energy: -81.035 where: short stacking energy: -37.235 Base-Backbone interact. energy: -0.304 local terms energy: -75.114437 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -7.092 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: 352 Temperature: 0.900000 Total energy: -387.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.755142 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -108.385 Base-Backbone interact. energy: 0.049 local terms energy: -116.238420 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -374.612961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.612961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612961 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.285 local terms energy: -116.078428 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -29.117 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: 352 Temperature: 1.000000 Total energy: -364.797117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797117 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -96.294 Base-Backbone interact. energy: 0.825 local terms energy: -109.166484 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -26.261 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -341.034001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034001 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.197 local terms energy: -117.055179 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -310.358940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.358940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.358940 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -86.413 Base-Backbone interact. energy: -1.274 local terms energy: -113.094898 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -282.050647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050647 (E_RNA) where: Base-Base interactions energy: -180.395 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.304 local terms energy: -101.351448 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -268.430781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.430781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.430781 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.065 local terms energy: -99.631873 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.720 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -265.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410577 (E_RNA) where: Base-Base interactions energy: -161.232 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.019 local terms energy: -104.160198 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -167.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.278356 (E_RNA) where: Base-Base interactions energy: -90.602 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.144 local terms energy: -76.532274 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -111.179954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.179954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.179954 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.334 local terms energy: -65.487877 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -382.461968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.461968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.461968 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.265 local terms energy: -111.171645 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -29.060 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -362.398084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.398084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398084 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -98.232 Base-Backbone interact. energy: -0.497 local terms energy: -114.284784 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -27.825 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -356.068534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.068534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.068534 (E_RNA) where: Base-Base interactions energy: -246.213 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.129 local terms energy: -109.725919 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -358.169781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169781 (E_RNA) where: Base-Base interactions energy: -236.503 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.253 local terms energy: -121.413976 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -18.005 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -325.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925105 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.580 local terms energy: -105.449206 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -283.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.702588 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.517 local terms energy: -111.665130 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -27.948 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -246.201261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.201261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.201261 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.382 local terms energy: -90.582658 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -268.892386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.892386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.892386 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.044 local terms energy: -88.457900 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -9.063 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -122.902681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.902681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.902681 (E_RNA) where: Base-Base interactions energy: -43.808 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.808 local terms energy: -78.286833 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 2.714 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: 353 Temperature: 1.350000 Total energy: -108.164229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.164229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.164229 (E_RNA) where: Base-Base interactions energy: -52.774 where: short stacking energy: -34.703 Base-Backbone interact. energy: 1.578 local terms energy: -56.968337 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: 4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -388.566937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.566937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.566937 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -108.800 Base-Backbone interact. energy: -0.443 local terms energy: -113.508860 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -30.691 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: 354 Temperature: 0.950000 Total energy: -364.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082854 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.431 local terms energy: -116.263160 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -361.307358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.307358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.307358 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.621 local terms energy: -122.159953 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -354.077324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077324 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -87.500 Base-Backbone interact. energy: -1.139 local terms energy: -106.563238 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -296.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.402582 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.169 local terms energy: -112.733608 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -312.837814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837814 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.212 local terms energy: -98.986538 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -291.160084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.160084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.160084 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.323 local terms energy: -101.735852 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -26.460 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -245.984210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984210 (E_RNA) where: Base-Base interactions energy: -156.144 where: short stacking energy: -79.612 Base-Backbone interact. energy: -1.719 local terms energy: -88.120642 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -115.223128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.223128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.223128 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.165 local terms energy: -72.493819 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -116.332636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.332636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.332636 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -38.123 Base-Backbone interact. energy: 0.111 local terms energy: -67.390246 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -377.600206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600206 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.292 local terms energy: -102.582138 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -367.369173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.369173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369173 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.501 local terms energy: -106.549529 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -351.539623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.539623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539623 (E_RNA) where: Base-Base interactions energy: -237.600 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.198 local terms energy: -113.742043 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -351.401434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.401434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.401434 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.341 local terms energy: -102.069280 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -295.164328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.164328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.164328 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.628 local terms energy: -106.470877 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -274.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100578 (E_RNA) where: Base-Base interactions energy: -172.007 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.511 local terms energy: -101.582353 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -23.367 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -291.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.244703 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -87.925 Base-Backbone interact. energy: -0.780 local terms energy: -90.796446 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.508 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -240.019778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.019778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019778 (E_RNA) where: Base-Base interactions energy: -147.999 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.036 local terms energy: -91.984488 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -14.759 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -123.016088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.016088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.016088 (E_RNA) where: Base-Base interactions energy: -54.896 where: short stacking energy: -48.991 Base-Backbone interact. energy: 1.355 local terms energy: -69.475746 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -131.383547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383547 (E_RNA) where: Base-Base interactions energy: -61.333 where: short stacking energy: -61.333 Base-Backbone interact. energy: 0.245 local terms energy: -70.295365 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -378.210243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.210243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210243 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.464 local terms energy: -121.345898 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -371.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.551307 (E_RNA) where: Base-Base interactions energy: -264.784 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.960 local terms energy: -105.807359 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -355.911537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.911537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.911537 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.173 local terms energy: -110.972465 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -345.005664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.005664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.005664 (E_RNA) where: Base-Base interactions energy: -234.546 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.940 local terms energy: -109.519692 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -291.378871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.378871 (E_RNA) where: Base-Base interactions energy: -176.941 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.138 local terms energy: -114.299749 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -293.888139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.888139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.888139 (E_RNA) where: Base-Base interactions energy: -186.216 where: short stacking energy: -93.524 Base-Backbone interact. energy: -1.157 local terms energy: -106.515544 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.762 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -298.416697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.416697 (E_RNA) where: Base-Base interactions energy: -204.826 where: short stacking energy: -90.129 Base-Backbone interact. energy: 0.329 local terms energy: -93.920603 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -250.766277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.766277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.766277 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.132 local terms energy: -82.610052 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -121.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.797572 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.087 local terms energy: -76.784224 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -6.341 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -125.790511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.790511 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.225 local terms energy: -65.132920 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -373.468132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.468132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.468132 (E_RNA) where: Base-Base interactions energy: -259.939 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.385 local terms energy: -113.143744 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -372.522366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522366 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.393 local terms energy: -116.959413 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -346.177871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.177871 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -97.872 Base-Backbone interact. energy: -1.054 local terms energy: -110.568406 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -352.826275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.826275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.826275 (E_RNA) where: Base-Base interactions energy: -258.012 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.431 local terms energy: -94.382779 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -293.490602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.490602 (E_RNA) where: Base-Base interactions energy: -183.908 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.357 local terms energy: -109.226096 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -282.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.731600 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.268 local terms energy: -87.432624 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -17.728 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -263.682241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682241 (E_RNA) where: Base-Base interactions energy: -168.367 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.336 local terms energy: -94.978867 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -129.058422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.058422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.058422 (E_RNA) where: Base-Base interactions energy: -50.848 where: short stacking energy: -50.848 Base-Backbone interact. energy: -0.090 local terms energy: -78.120953 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -225.426095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.426095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426095 (E_RNA) where: Base-Base interactions energy: -142.800 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.303 local terms energy: -82.323046 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -171.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.543337 (E_RNA) where: Base-Base interactions energy: -97.706 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.366 local terms energy: -73.471035 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -6.957 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -380.122870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122870 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -99.811 Base-Backbone interact. energy: -2.787 local terms energy: -117.709469 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -375.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.670861 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.530 local terms energy: -106.007177 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -362.203401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.203401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203401 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.470 local terms energy: -103.704095 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -23.354 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -346.415986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.415986 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -102.136 Base-Backbone interact. energy: -1.222 local terms energy: -122.752311 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -311.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.184130 (E_RNA) where: Base-Base interactions energy: -212.538 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.672 local terms energy: -97.974177 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -262.319745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.319745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.319745 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.013 local terms energy: -92.166380 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -18.109 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -262.087845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.087845 (E_RNA) where: Base-Base interactions energy: -169.782 where: short stacking energy: -75.788 Base-Backbone interact. energy: 0.089 local terms energy: -92.394786 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -13.969 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -152.077723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.077723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.077723 (E_RNA) where: Base-Base interactions energy: -79.574 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.600 local terms energy: -71.903740 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -4.646 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: 358 Temperature: 1.300000 Total energy: -178.779622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.779622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.779622 (E_RNA) where: Base-Base interactions energy: -96.309 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.146 local terms energy: -82.323933 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -216.211075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211075 (E_RNA) where: Base-Base interactions energy: -135.699 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.360 local terms energy: -80.152054 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.936 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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -374.232869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.232869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232869 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.819 local terms energy: -112.751372 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.994 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -386.186889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186889 (E_RNA) where: Base-Base interactions energy: -268.323 where: short stacking energy: -103.884 Base-Backbone interact. energy: -0.198 local terms energy: -117.666614 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -369.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437892 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -98.349 Base-Backbone interact. energy: 2.966 local terms energy: -113.086375 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -28.026 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: 359 Temperature: 1.050000 Total energy: -322.424636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.424636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.424636 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.195 local terms energy: -98.172169 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -331.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.773243 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.030 local terms energy: -106.341298 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -275.851417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.851417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851417 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.900 local terms energy: -91.455717 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -268.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.321945 (E_RNA) where: Base-Base interactions energy: -169.651 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.010 local terms energy: -98.660866 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -13.083 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -178.545507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.545507 (E_RNA) where: Base-Base interactions energy: -97.555 where: short stacking energy: -46.789 Base-Backbone interact. energy: 0.926 local terms energy: -81.916469 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -239.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187562 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.174 local terms energy: -74.398826 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -181.489853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.489853 (E_RNA) where: Base-Base interactions energy: -108.863 where: short stacking energy: -62.545 Base-Backbone interact. energy: 3.020 local terms energy: -75.646698 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -386.262466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.262466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.262466 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.934 local terms energy: -112.369810 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -372.938514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938514 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -101.602 Base-Backbone interact. energy: -3.459 local terms energy: -111.130266 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -358.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.742506 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.186 local terms energy: -111.272035 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -327.957103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.957103 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.285 local terms energy: -119.708274 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -26.220 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -286.026634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.026634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026634 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.108 local terms energy: -106.886661 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -331.910072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.910072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.910072 (E_RNA) where: Base-Base interactions energy: -225.311 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.491 local terms energy: -106.107582 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.957 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -233.127281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.127281 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.281 local terms energy: -85.673111 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -12.546 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -181.195087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.195087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.195087 (E_RNA) where: Base-Base interactions energy: -94.679 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.459 local terms energy: -86.057699 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -181.152739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.152739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.152739 (E_RNA) where: Base-Base interactions energy: -92.190 where: short stacking energy: -49.974 Base-Backbone interact. energy: -1.564 local terms energy: -87.398428 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -219.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945021 (E_RNA) where: Base-Base interactions energy: -136.508 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.079 local terms energy: -83.358313 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091124 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.485 local terms energy: -125.371302 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.929 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -355.814761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.814761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.814761 (E_RNA) where: Base-Base interactions energy: -248.208 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.379 local terms energy: -107.227318 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -370.600317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.600317 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -105.802 Base-Backbone interact. energy: -1.005 local terms energy: -113.889813 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -31.254 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -309.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.449237 (E_RNA) where: Base-Base interactions energy: -196.225 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.416 local terms energy: -112.808138 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -27.350 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -336.352512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.352512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.352512 (E_RNA) where: Base-Base interactions energy: -221.505 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.045 local terms energy: -114.802912 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -27.478 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -317.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194100 (E_RNA) where: Base-Base interactions energy: -219.997 where: short stacking energy: -98.555 Base-Backbone interact. energy: 2.496 local terms energy: -99.693349 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.160 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -224.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.292248 (E_RNA) where: Base-Base interactions energy: -128.536 where: short stacking energy: -73.355 Base-Backbone interact. energy: 0.310 local terms energy: -96.066483 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -185.118830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.118830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.118830 (E_RNA) where: Base-Base interactions energy: -101.576 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.500 local terms energy: -83.042575 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -11.022 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -183.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.802075 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -61.764 Base-Backbone interact. energy: 2.133 local terms energy: -82.226308 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -201.983878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983878 (E_RNA) where: Base-Base interactions energy: -122.785 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.539 local terms energy: -78.659224 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -9.122 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: 362 Temperature: 0.900000 Total energy: -389.197163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197163 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.222 local terms energy: -113.282579 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -366.972309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.972309 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.366 local terms energy: -102.813154 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -368.162562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.162562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.162562 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.186 local terms energy: -114.247315 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -28.385 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -319.249105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.249105 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.029 local terms energy: -111.626830 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -341.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.348989 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -106.322 Base-Backbone interact. energy: -2.579 local terms energy: -104.683775 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.944 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -310.452618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452618 (E_RNA) where: Base-Base interactions energy: -210.500 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.452 local terms energy: -99.500684 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -22.265 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: 362 Temperature: 1.200000 Total energy: -219.317217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.317217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.317217 (E_RNA) where: Base-Base interactions energy: -121.712 where: short stacking energy: -66.393 Base-Backbone interact. energy: -0.842 local terms energy: -96.763224 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -176.579030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.579030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579030 (E_RNA) where: Base-Base interactions energy: -112.665 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.438 local terms energy: -63.475509 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -2.586 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -172.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.994366 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.126 local terms energy: -83.373533 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -163.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.577956 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -49.198 Base-Backbone interact. energy: 3.109 local terms energy: -75.575681 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -385.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.303296 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.797 local terms energy: -115.821249 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -27.790 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -367.571253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.571253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571253 (E_RNA) where: Base-Base interactions energy: -255.447 where: short stacking energy: -99.650 Base-Backbone interact. energy: -1.177 local terms energy: -110.946883 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -357.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.549412 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -97.633 Base-Backbone interact. energy: 0.632 local terms energy: -114.033439 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -349.484893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.484893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.484893 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.099 local terms energy: -115.821593 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -299.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978796 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.625 local terms energy: -111.426314 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.457 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -304.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885717 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -89.351 Base-Backbone interact. energy: 0.628 local terms energy: -93.288127 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -20.711 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: 363 Temperature: 1.200000 Total energy: -206.244359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.244359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.244359 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.577 local terms energy: -79.287401 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -13.274 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -222.134192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.134192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.134192 (E_RNA) where: Base-Base interactions energy: -131.996 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.652 local terms energy: -89.486009 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -18.313 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -120.648432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.648432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.648432 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -37.747 Base-Backbone interact. energy: 0.082 local terms energy: -82.311710 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -163.342718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342718 (E_RNA) where: Base-Base interactions energy: -84.459 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.247 local terms energy: -78.636618 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -11.411 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: 364 Temperature: 0.900000 Total energy: -387.272151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272151 (E_RNA) where: Base-Base interactions energy: -271.062 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.103 local terms energy: -116.107483 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -29.585 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -377.036584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.036584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036584 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -93.692 Base-Backbone interact. energy: -1.398 local terms energy: -111.009574 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -26.690 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -338.986335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.986335 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.104 local terms energy: -108.977195 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -340.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.890277 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -91.781 Base-Backbone interact. energy: 1.810 local terms energy: -109.600523 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -311.579882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.579882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.579882 (E_RNA) where: Base-Base interactions energy: -198.775 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.031 local terms energy: -112.773535 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -306.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.166585 (E_RNA) where: Base-Base interactions energy: -208.191 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.548 local terms energy: -97.428266 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -25.887 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -204.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875409 (E_RNA) where: Base-Base interactions energy: -128.130 where: short stacking energy: -70.297 Base-Backbone interact. energy: -1.472 local terms energy: -75.273312 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -214.061827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.061827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.061827 (E_RNA) where: Base-Base interactions energy: -120.911 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.168 local terms energy: -92.982788 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -11.702 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -199.502926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502926 (E_RNA) where: Base-Base interactions energy: -124.095 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.267 local terms energy: -75.140734 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -121.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.525182 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -37.236 Base-Backbone interact. energy: -0.106 local terms energy: -80.020971 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -393.278547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.278547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.278547 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.238 local terms energy: -125.895316 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.550 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -371.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.599572 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.437 local terms energy: -116.413254 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -342.195840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.195840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.195840 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.738 local terms energy: -110.916624 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -305.237400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.237400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.237400 (E_RNA) where: Base-Base interactions energy: -200.182 where: short stacking energy: -90.925 Base-Backbone interact. energy: -0.354 local terms energy: -104.701397 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.788 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -335.892231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892231 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -85.373 Base-Backbone interact. energy: 0.470 local terms energy: -94.652795 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -301.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.008951 (E_RNA) where: Base-Base interactions energy: -199.733 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.110 local terms energy: -101.166170 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -252.560230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.560230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.560230 (E_RNA) where: Base-Base interactions energy: -159.836 where: short stacking energy: -88.318 Base-Backbone interact. energy: 0.286 local terms energy: -93.010005 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -23.438 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -215.502590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.502590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.502590 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -71.773 Base-Backbone interact. energy: 0.377 local terms energy: -76.324937 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -194.074212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.074212 (E_RNA) where: Base-Base interactions energy: -114.041 where: short stacking energy: -45.385 Base-Backbone interact. energy: 0.565 local terms energy: -80.598239 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -105.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.088795 (E_RNA) where: Base-Base interactions energy: -45.550 where: short stacking energy: -44.883 Base-Backbone interact. energy: 0.447 local terms energy: -59.985475 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -384.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.549505 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -110.304 Base-Backbone interact. energy: -0.317 local terms energy: -120.797709 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -362.181076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.181076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.181076 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -91.299 Base-Backbone interact. energy: 1.104 local terms energy: -105.877724 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -334.889318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.889318 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.686 local terms energy: -109.071753 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -31.475 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -295.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.828685 (E_RNA) where: Base-Base interactions energy: -190.563 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.472 local terms energy: -104.793731 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -347.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.172938 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.663 local terms energy: -104.938057 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -302.584281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.584281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.584281 (E_RNA) where: Base-Base interactions energy: -200.783 where: short stacking energy: -81.609 Base-Backbone interact. energy: 0.210 local terms energy: -102.010544 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -20.977 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -246.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.932924 (E_RNA) where: Base-Base interactions energy: -149.717 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.137 local terms energy: -97.078880 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -22.499 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -217.199819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.199819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199819 (E_RNA) where: Base-Base interactions energy: -128.511 where: short stacking energy: -77.110 Base-Backbone interact. energy: 0.713 local terms energy: -89.401814 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -196.038238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.038238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.038238 (E_RNA) where: Base-Base interactions energy: -110.356 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.221 local terms energy: -85.461200 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -16.603 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: 366 Temperature: 1.350000 Total energy: -120.452356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.452356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.452356 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.123 local terms energy: -77.355452 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -5.369 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: 367 Temperature: 0.900000 Total energy: -387.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.472102 (E_RNA) where: Base-Base interactions energy: -269.071 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.538 local terms energy: -117.862409 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -363.913507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913507 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.421 local terms energy: -107.416515 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -16.257 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -344.328639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.328639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.328639 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.127 local terms energy: -103.039512 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.383 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -339.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.717306 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.148 local terms energy: -108.325350 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -22.834 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -280.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.143109 (E_RNA) where: Base-Base interactions energy: -188.402 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.833 local terms energy: -90.908468 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -17.582 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: 367 Temperature: 1.150000 Total energy: -318.971528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971528 (E_RNA) where: Base-Base interactions energy: -221.023 where: short stacking energy: -98.427 Base-Backbone interact. energy: 0.149 local terms energy: -98.096830 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -26.889 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -264.835824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.835824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.835824 (E_RNA) where: Base-Base interactions energy: -166.315 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.070 local terms energy: -98.450406 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -17.248 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -219.756555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.756555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.756555 (E_RNA) where: Base-Base interactions energy: -139.093 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.455 local terms energy: -80.208708 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -205.391018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.391018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.391018 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.385 local terms energy: -75.747037 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -110.099853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.099853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.099853 (E_RNA) where: Base-Base interactions energy: -35.891 where: short stacking energy: -28.593 Base-Backbone interact. energy: 1.624 local terms energy: -75.832504 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -387.809045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.809045 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.207 local terms energy: -112.356071 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -375.315701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315701 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -107.309 Base-Backbone interact. energy: 0.016 local terms energy: -118.805683 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -351.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.631207 (E_RNA) where: Base-Base interactions energy: -244.156 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.933 local terms energy: -106.542334 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -24.793 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -326.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.925986 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.496 local terms energy: -110.195148 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -330.124330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124330 (E_RNA) where: Base-Base interactions energy: -232.653 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.034 local terms energy: -97.438283 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -273.192757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192757 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.352 local terms energy: -93.950773 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -210.764152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.764152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.764152 (E_RNA) where: Base-Base interactions energy: -123.286 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.013 local terms energy: -87.465121 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -230.296828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.296828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.296828 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.189 local terms energy: -82.333052 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -203.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.804905 (E_RNA) where: Base-Base interactions energy: -127.342 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.936 local terms energy: -75.526158 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -2.735 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -118.101690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.101690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.101690 (E_RNA) where: Base-Base interactions energy: -47.963 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.123 local terms energy: -70.015555 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -4.381 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -384.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.064718 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.369 local terms energy: -119.685502 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -29.323 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: 369 Temperature: 0.950000 Total energy: -373.905010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.905010 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.252 local terms energy: -116.527770 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -349.460519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460519 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.155 local terms energy: -119.832711 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -327.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.388547 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -105.356 Base-Backbone interact. energy: -0.190 local terms energy: -95.558411 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -316.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.470799 (E_RNA) where: Base-Base interactions energy: -209.948 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.014 local terms energy: -106.508318 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -278.763129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.763129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.763129 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.294 local terms energy: -104.571071 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -227.008482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.008482 (E_RNA) where: Base-Base interactions energy: -137.102 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.542 local terms energy: -89.364287 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.277 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -226.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.776263 (E_RNA) where: Base-Base interactions energy: -145.629 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.495 local terms energy: -80.652273 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -194.405731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.405731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.405731 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.904 local terms energy: -74.943030 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -114.436716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.436716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.436716 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -36.790 Base-Backbone interact. energy: 1.234 local terms energy: -67.864552 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -387.206046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206046 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.190 local terms energy: -124.473674 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -28.162 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -370.965521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965521 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.473 local terms energy: -114.952849 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -23.411 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -354.927987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927987 (E_RNA) where: Base-Base interactions energy: -245.096 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.267 local terms energy: -109.564502 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -340.608051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.608051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608051 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.410 local terms energy: -114.666065 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -287.194210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.194210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.194210 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -87.510 Base-Backbone interact. energy: -1.711 local terms energy: -101.073839 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -21.932 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -328.551335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.551335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.551335 (E_RNA) where: Base-Base interactions energy: -232.907 where: short stacking energy: -102.278 Base-Backbone interact. energy: 1.598 local terms energy: -97.241964 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -238.845614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.845614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845614 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.303 local terms energy: -87.370353 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -209.638713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638713 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.261 local terms energy: -87.385627 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -188.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.481251 (E_RNA) where: Base-Base interactions energy: -124.829 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.707 local terms energy: -62.946055 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -11.739 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -115.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.571672 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.249 local terms energy: -74.690819 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -2.360 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -385.780542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.780542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.780542 (E_RNA) where: Base-Base interactions energy: -271.402 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.203 local terms energy: -114.176027 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.293 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -358.003157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003157 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -98.133 Base-Backbone interact. energy: 2.042 local terms energy: -120.441618 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -377.208743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.208743 (E_RNA) where: Base-Base interactions energy: -264.549 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.004 local terms energy: -111.655251 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -334.265205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265205 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.265 local terms energy: -114.662004 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -278.012642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.012642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.012642 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -91.073 Base-Backbone interact. energy: 0.213 local terms energy: -100.803103 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -19.540 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -309.942708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.942708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.942708 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.747 local terms energy: -100.715974 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -234.097475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.097475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.097475 (E_RNA) where: Base-Base interactions energy: -139.336 where: short stacking energy: -71.779 Base-Backbone interact. energy: -0.035 local terms energy: -94.726363 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -180.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.208000 (E_RNA) where: Base-Base interactions energy: -100.464 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.270 local terms energy: -79.474338 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -204.346981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.346981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.346981 (E_RNA) where: Base-Base interactions energy: -129.829 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.076 local terms energy: -74.441796 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -110.045953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.045953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.045953 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -30.686 Base-Backbone interact. energy: -1.471 local terms energy: -64.548288 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.705945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.705945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.705945 (E_RNA) where: Base-Base interactions energy: -280.902 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.172 local terms energy: -106.631324 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -364.753345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.753345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753345 (E_RNA) where: Base-Base interactions energy: -254.451 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.455 local terms energy: -109.847290 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -27.061 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -349.503677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.503677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.503677 (E_RNA) where: Base-Base interactions energy: -234.036 where: short stacking energy: -111.049 Base-Backbone interact. energy: -1.734 local terms energy: -113.733329 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -350.876215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.876215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.876215 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.699 local terms energy: -103.251210 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -311.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.803727 (E_RNA) where: Base-Base interactions energy: -212.339 where: short stacking energy: -78.209 Base-Backbone interact. energy: 0.568 local terms energy: -100.032816 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -272.042103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042103 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.294 local terms energy: -97.737321 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -19.360 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -143.584175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.584175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584175 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -49.800 Base-Backbone interact. energy: -2.098 local terms energy: -87.521394 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -225.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.520268 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -61.364 Base-Backbone interact. energy: 0.125 local terms energy: -80.054818 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -227.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.504513 (E_RNA) where: Base-Base interactions energy: -149.185 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.171 local terms energy: -78.148240 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -144.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.066254 (E_RNA) where: Base-Base interactions energy: -72.571 where: short stacking energy: -50.406 Base-Backbone interact. energy: 0.661 local terms energy: -72.155880 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -390.582016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582016 (E_RNA) where: Base-Base interactions energy: -280.405 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.266 local terms energy: -109.911713 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -360.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301755 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.785 local terms energy: -103.526585 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -330.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.935920 (E_RNA) where: Base-Base interactions energy: -225.600 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.135 local terms energy: -105.200785 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -354.427523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.427523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.427523 (E_RNA) where: Base-Base interactions energy: -247.828 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.334 local terms energy: -106.265166 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -313.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.751528 (E_RNA) where: Base-Base interactions energy: -209.158 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.141 local terms energy: -104.452060 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -279.299102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.299102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.299102 (E_RNA) where: Base-Base interactions energy: -179.740 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.174 local terms energy: -99.384491 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -177.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.791757 (E_RNA) where: Base-Base interactions energy: -91.976 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.341 local terms energy: -85.475547 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -232.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254664 (E_RNA) where: Base-Base interactions energy: -142.768 where: short stacking energy: -70.795 Base-Backbone interact. energy: -0.242 local terms energy: -89.244830 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -191.329071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.329071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.329071 (E_RNA) where: Base-Base interactions energy: -119.779 where: short stacking energy: -51.355 Base-Backbone interact. energy: 0.348 local terms energy: -71.897574 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -2.695 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -114.045393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045393 (E_RNA) where: Base-Base interactions energy: -54.092 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.720 local terms energy: -59.233054 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -388.730165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.730165 (E_RNA) where: Base-Base interactions energy: -276.271 where: short stacking energy: -104.841 Base-Backbone interact. energy: -1.125 local terms energy: -111.333994 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -27.915 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -365.543145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543145 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -97.029 Base-Backbone interact. energy: 1.378 local terms energy: -112.295515 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -27.674 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -371.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.862214 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.841 local terms energy: -116.716702 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -338.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.389251 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.694 local terms energy: -107.427679 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -29.909 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -318.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766062 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.462 local terms energy: -94.147183 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -21.597 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -290.213591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.213591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.213591 (E_RNA) where: Base-Base interactions energy: -189.051 where: short stacking energy: -92.440 Base-Backbone interact. energy: -1.024 local terms energy: -100.138503 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -264.225640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225640 (E_RNA) where: Base-Base interactions energy: -169.098 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.242 local terms energy: -94.886346 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -17.161 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: 374 Temperature: 1.250000 Total energy: -176.628300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.628300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.628300 (E_RNA) where: Base-Base interactions energy: -96.975 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.174 local terms energy: -79.478713 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -178.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.871382 (E_RNA) where: Base-Base interactions energy: -105.079 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.473 local terms energy: -73.318747 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -11.227 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: 374 Temperature: 1.350000 Total energy: -110.753294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753294 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.064 local terms energy: -60.273439 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -380.780062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.780062 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.217 local terms energy: -114.475826 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -363.276425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.276425 (E_RNA) where: Base-Base interactions energy: -251.531 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.354 local terms energy: -111.391740 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -363.439983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.439983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.439983 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.224 local terms energy: -109.601722 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.533 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -348.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.076407 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.366 local terms energy: -109.259443 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -314.609456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.609456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.609456 (E_RNA) where: Base-Base interactions energy: -212.384 where: short stacking energy: -84.657 Base-Backbone interact. energy: 0.132 local terms energy: -102.357453 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -268.820808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820808 (E_RNA) where: Base-Base interactions energy: -173.526 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.241 local terms energy: -95.054041 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -20.855 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -251.064829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.064829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.064829 (E_RNA) where: Base-Base interactions energy: -157.462 where: short stacking energy: -76.621 Base-Backbone interact. energy: 0.028 local terms energy: -93.630751 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -202.481470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.481470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.481470 (E_RNA) where: Base-Base interactions energy: -120.804 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.166 local terms energy: -81.510923 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -194.719088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.719088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.719088 (E_RNA) where: Base-Base interactions energy: -110.661 where: short stacking energy: -74.160 Base-Backbone interact. energy: -0.785 local terms energy: -83.273933 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -106.270770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270770 (E_RNA) where: Base-Base interactions energy: -41.284 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.360 local terms energy: -64.626686 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -2.191 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -386.908091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.908091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908091 (E_RNA) where: Base-Base interactions energy: -263.296 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.163 local terms energy: -123.448687 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -362.520638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.520638 (E_RNA) where: Base-Base interactions energy: -250.558 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.988 local terms energy: -110.974249 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -355.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407390 (E_RNA) where: Base-Base interactions energy: -247.928 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.831 local terms energy: -106.648293 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -23.995 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -338.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202879 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -103.039 Base-Backbone interact. energy: 2.697 local terms energy: -112.673681 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -319.484817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.484817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.484817 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.200 local terms energy: -100.300004 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -24.923 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: 376 Temperature: 1.150000 Total energy: -275.239064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.239064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.239064 (E_RNA) where: Base-Base interactions energy: -178.014 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.101 local terms energy: -97.124639 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -23.385 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -209.233112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233112 (E_RNA) where: Base-Base interactions energy: -122.597 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.246 local terms energy: -86.389572 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -263.426867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.426867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.426867 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.069 local terms energy: -98.968238 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -20.901 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: 376 Temperature: 1.300000 Total energy: -192.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.703365 (E_RNA) where: Base-Base interactions energy: -115.746 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.406 local terms energy: -76.551904 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -124.484622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.484622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.484622 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.408 local terms energy: -83.317132 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -392.660350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660350 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.165 local terms energy: -116.281828 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -369.715327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.715327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.715327 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.781 local terms energy: -105.963215 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -357.647269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647269 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.461 local terms energy: -110.580368 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -324.251029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.251029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.251029 (E_RNA) where: Base-Base interactions energy: -218.469 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.490 local terms energy: -105.291862 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -27.342 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -321.882387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.882387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.882387 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.522 local terms energy: -100.400236 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -21.554 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -276.457818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.457818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457818 (E_RNA) where: Base-Base interactions energy: -171.753 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.001 local terms energy: -104.703468 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.360 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -216.323909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.323909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323909 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -67.913 Base-Backbone interact. energy: -0.154 local terms energy: -91.127553 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -229.352481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352481 (E_RNA) where: Base-Base interactions energy: -152.283 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.208 local terms energy: -76.861271 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -16.869 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -199.575412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.575412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575412 (E_RNA) where: Base-Base interactions energy: -130.797 where: short stacking energy: -61.775 Base-Backbone interact. energy: 1.790 local terms energy: -70.568177 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -128.018621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.018621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.018621 (E_RNA) where: Base-Base interactions energy: -45.511 where: short stacking energy: -40.742 Base-Backbone interact. energy: -0.063 local terms energy: -82.443960 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -395.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.286826 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.244 local terms energy: -125.786492 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -30.036 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -370.089870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089870 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -94.276 Base-Backbone interact. energy: -1.111 local terms energy: -104.689593 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -339.587590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.587590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.587590 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.420 local terms energy: -113.318025 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.865 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -356.213035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.213035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.213035 (E_RNA) where: Base-Base interactions energy: -247.642 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.811 local terms energy: -107.759556 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -318.262355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.262355 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.180 local terms energy: -109.379204 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -25.240 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -285.075439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.075439 (E_RNA) where: Base-Base interactions energy: -184.488 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.073 local terms energy: -100.514401 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -26.525 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -239.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.496101 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.398 local terms energy: -83.698131 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -249.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.480532 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.082 local terms energy: -83.732702 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -195.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.344244 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -54.466 Base-Backbone interact. energy: 1.225 local terms energy: -83.370798 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -123.847303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.847303 (E_RNA) where: Base-Base interactions energy: -46.704 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.378 local terms energy: -76.764994 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -1.722 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -388.919306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.919306 (E_RNA) where: Base-Base interactions energy: -265.708 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.876 local terms energy: -122.334629 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -28.479 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -354.053627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.053627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.053627 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.017 local terms energy: -109.919322 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -32.092 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -359.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.636784 (E_RNA) where: Base-Base interactions energy: -253.620 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.159 local terms energy: -105.857857 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -353.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.307399 (E_RNA) where: Base-Base interactions energy: -240.185 where: short stacking energy: -92.444 Base-Backbone interact. energy: -1.473 local terms energy: -111.649702 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -332.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.971572 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.707 local terms energy: -111.859046 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -28.999 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -265.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.503756 (E_RNA) where: Base-Base interactions energy: -163.666 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.693 local terms energy: -101.144519 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.132 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -262.428029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.428029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.428029 (E_RNA) where: Base-Base interactions energy: -170.250 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.019 local terms energy: -92.159014 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.293 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -207.316254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.316254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.316254 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -63.000 Base-Backbone interact. energy: -0.376 local terms energy: -75.400206 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -179.742310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.742310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.742310 (E_RNA) where: Base-Base interactions energy: -98.840 where: short stacking energy: -54.305 Base-Backbone interact. energy: 0.482 local terms energy: -81.384310 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -147.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.483368 (E_RNA) where: Base-Base interactions energy: -85.734 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.192 local terms energy: -61.558249 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -390.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.278107 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.521 local terms energy: -119.521075 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.775 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -350.408033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408033 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -115.189 Base-Backbone interact. energy: -0.020 local terms energy: -106.991590 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -361.616360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.616360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.616360 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.438 local terms energy: -107.404371 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -26.424 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -351.696994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.696994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.696994 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.142 local terms energy: -109.545242 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -29.713 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -328.962646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.962646 (E_RNA) where: Base-Base interactions energy: -226.198 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.413 local terms energy: -102.352544 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -274.677521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.677521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.677521 (E_RNA) where: Base-Base interactions energy: -173.724 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.133 local terms energy: -100.821233 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -18.585 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -259.496859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.496859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.496859 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.342 local terms energy: -89.008356 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -208.560719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.560719 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.227 local terms energy: -91.122836 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -206.389055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.389055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.389055 (E_RNA) where: Base-Base interactions energy: -113.380 where: short stacking energy: -60.587 Base-Backbone interact. energy: 2.185 local terms energy: -95.193207 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -18.390 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -127.691596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.691596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.691596 (E_RNA) where: Base-Base interactions energy: -62.643 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.283 local terms energy: -64.765590 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -392.888656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888656 (E_RNA) where: Base-Base interactions energy: -271.637 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.402 local terms energy: -120.849023 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -381.368570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.368570 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.936 local terms energy: -116.876198 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -346.721387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.721387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721387 (E_RNA) where: Base-Base interactions energy: -232.541 where: short stacking energy: -109.064 Base-Backbone interact. energy: 0.690 local terms energy: -114.870510 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -322.998132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998132 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.154 local terms energy: -107.646866 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -339.995725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.995725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995725 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.285 local terms energy: -97.703912 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -27.676 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: 381 Temperature: 1.150000 Total energy: -308.810037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.810037 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.069 local terms energy: -108.333395 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -262.538222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.538222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.538222 (E_RNA) where: Base-Base interactions energy: -161.499 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.223 local terms energy: -100.815407 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -21.449 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -196.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.976496 (E_RNA) where: Base-Base interactions energy: -129.759 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.017 local terms energy: -67.200566 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.837 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -198.785283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.785283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785283 (E_RNA) where: Base-Base interactions energy: -122.963 where: short stacking energy: -51.280 Base-Backbone interact. energy: 0.565 local terms energy: -76.387614 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -12.119 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: 381 Temperature: 1.350000 Total energy: -117.725965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.725965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.725965 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.322 local terms energy: -72.235276 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -379.540645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.540645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.540645 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.424 local terms energy: -117.620341 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -382.068808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.068808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.068808 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -104.899 Base-Backbone interact. energy: 0.076 local terms energy: -110.538950 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -360.690771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.690771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.690771 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.235 local terms energy: -112.435384 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -29.288 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: 382 Temperature: 1.050000 Total energy: -327.231989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231989 (E_RNA) where: Base-Base interactions energy: -218.203 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.026 local terms energy: -109.002715 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -25.039 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -340.791385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.791385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791385 (E_RNA) where: Base-Base interactions energy: -245.929 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.460 local terms energy: -94.402879 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -317.772318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.772318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.772318 (E_RNA) where: Base-Base interactions energy: -218.151 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.244 local terms energy: -99.376930 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -251.935523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.935523 (E_RNA) where: Base-Base interactions energy: -159.174 where: short stacking energy: -79.604 Base-Backbone interact. energy: 0.032 local terms energy: -92.793209 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -18.323 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -215.377095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.377095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.377095 (E_RNA) where: Base-Base interactions energy: -124.427 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.284 local terms energy: -90.666280 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -199.852989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.852989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.852989 (E_RNA) where: Base-Base interactions energy: -115.975 where: short stacking energy: -61.183 Base-Backbone interact. energy: 0.392 local terms energy: -84.270729 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -131.285644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.285644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285644 (E_RNA) where: Base-Base interactions energy: -56.634 where: short stacking energy: -55.898 Base-Backbone interact. energy: -0.214 local terms energy: -74.437294 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -369.088346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.088346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088346 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.546 local terms energy: -112.619478 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -377.027619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.027619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.027619 (E_RNA) where: Base-Base interactions energy: -266.371 where: short stacking energy: -104.016 Base-Backbone interact. energy: -0.553 local terms energy: -110.103209 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -350.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.658525 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -107.754 Base-Backbone interact. energy: -1.651 local terms energy: -119.638703 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -350.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.138118 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -90.785 Base-Backbone interact. energy: 1.287 local terms energy: -97.538420 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -325.436018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.436018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.436018 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.643 local terms energy: -96.529623 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -29.189 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -289.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.892391 (E_RNA) where: Base-Base interactions energy: -196.814 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.619 local terms energy: -92.458626 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -22.034 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -218.511199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511199 (E_RNA) where: Base-Base interactions energy: -134.108 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.175 local terms energy: -84.228436 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -227.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081643 (E_RNA) where: Base-Base interactions energy: -135.621 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.375 local terms energy: -91.086141 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -194.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.930141 (E_RNA) where: Base-Base interactions energy: -102.154 where: short stacking energy: -63.595 Base-Backbone interact. energy: -0.009 local terms energy: -92.767359 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -114.184652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184652 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.727 local terms energy: -69.387945 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -3.733 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -397.150535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.150535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.150535 (E_RNA) where: Base-Base interactions energy: -273.499 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.204 local terms energy: -123.447635 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.832 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: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -370.599496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.599496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.599496 (E_RNA) where: Base-Base interactions energy: -253.993 where: short stacking energy: -89.871 Base-Backbone interact. energy: 0.965 local terms energy: -117.571403 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -348.191466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.191466 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -77.308 Base-Backbone interact. energy: 1.080 local terms energy: -104.085682 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -331.603694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.603694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.603694 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.457 local terms energy: -89.117936 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -321.642490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.642490 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.369 local terms energy: -105.452632 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -27.716 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -283.809105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.809105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809105 (E_RNA) where: Base-Base interactions energy: -176.950 where: short stacking energy: -86.815 Base-Backbone interact. energy: 0.291 local terms energy: -107.149727 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.459 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -256.336095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.336095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.336095 (E_RNA) where: Base-Base interactions energy: -180.021 where: short stacking energy: -66.669 Base-Backbone interact. energy: 2.264 local terms energy: -78.579592 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -205.379335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.379335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.379335 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -61.636 Base-Backbone interact. energy: -0.295 local terms energy: -84.694189 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -216.679127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.679127 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.360 local terms energy: -84.031463 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -117.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.529810 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.229 local terms energy: -63.287416 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -3.814 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -399.079476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.079476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.079476 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.219 local terms energy: -116.163067 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -370.985090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.985090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.985090 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.295 local terms energy: -110.583356 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -364.451832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.451832 (E_RNA) where: Base-Base interactions energy: -259.832 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.705 local terms energy: -103.915159 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -326.563437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563437 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.656 local terms energy: -105.563274 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -24.396 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -339.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.086726 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -106.260 Base-Backbone interact. energy: 0.002 local terms energy: -115.436578 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.073 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: 385 Temperature: 1.150000 Total energy: -280.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900814 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -82.219 Base-Backbone interact. energy: -1.197 local terms energy: -102.869763 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -22.499 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: 385 Temperature: 1.200000 Total energy: -281.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.596421 (E_RNA) where: Base-Base interactions energy: -197.909 where: short stacking energy: -80.466 Base-Backbone interact. energy: 0.669 local terms energy: -84.356162 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -214.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.623536 (E_RNA) where: Base-Base interactions energy: -134.017 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.793 local terms energy: -79.813966 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -183.396444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.396444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.396444 (E_RNA) where: Base-Base interactions energy: -98.220 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.137 local terms energy: -85.039380 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -12.093 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -108.130899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.130899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130899 (E_RNA) where: Base-Base interactions energy: -41.306 where: short stacking energy: -41.306 Base-Backbone interact. energy: -0.251 local terms energy: -66.573297 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -388.688034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688034 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -103.098 Base-Backbone interact. energy: 0.668 local terms energy: -123.867382 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -380.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.593660 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.060 local terms energy: -109.945782 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.963 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -362.350709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.350709 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.183 local terms energy: -111.874457 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -26.828 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -340.101024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.101024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101024 (E_RNA) where: Base-Base interactions energy: -231.887 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.135 local terms energy: -108.079584 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -31.053 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -290.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.810529 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.514 local terms energy: -95.004231 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -317.968759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.968759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.968759 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.087 local terms energy: -105.846836 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -274.270751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.270751 (E_RNA) where: Base-Base interactions energy: -182.949 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.074 local terms energy: -91.248461 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -21.418 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -223.572500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572500 (E_RNA) where: Base-Base interactions energy: -136.999 where: short stacking energy: -65.645 Base-Backbone interact. energy: 1.497 local terms energy: -88.070685 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -207.449151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.449151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.449151 (E_RNA) where: Base-Base interactions energy: -133.279 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.539 local terms energy: -73.631806 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -106.785992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.785992 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.078 local terms energy: -60.391010 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -399.693281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.693281 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.473 local terms energy: -119.669408 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.668 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -367.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.099993 (E_RNA) where: Base-Base interactions energy: -262.790 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.407 local terms energy: -103.903003 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -360.741418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.741418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.741418 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.642 local terms energy: -106.693092 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -350.484053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484053 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.086 local terms energy: -112.690662 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -283.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.905480 (E_RNA) where: Base-Base interactions energy: -182.166 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.602 local terms energy: -101.138008 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -20.375 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -325.498798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.498798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.498798 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -106.238 Base-Backbone interact. energy: 0.927 local terms energy: -104.484366 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -297.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.124047 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.036 local terms energy: -98.419813 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -197.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891697 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.195 local terms energy: -81.754742 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -12.669 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -203.580549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.580549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.580549 (E_RNA) where: Base-Base interactions energy: -129.539 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.478 local terms energy: -73.563449 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.012 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -122.248869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.248869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.248869 (E_RNA) where: Base-Base interactions energy: -49.038 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.385 local terms energy: -72.825837 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -0.357 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: 388 Temperature: 0.900000 Total energy: -390.701890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.701890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.701890 (E_RNA) where: Base-Base interactions energy: -280.167 where: short stacking energy: -111.646 Base-Backbone interact. energy: -0.410 local terms energy: -110.125286 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -378.128989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.128989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.128989 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -101.004 Base-Backbone interact. energy: 0.794 local terms energy: -113.220568 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -26.201 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -351.106919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.106919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.106919 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.042 local terms energy: -110.521764 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -361.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.119572 (E_RNA) where: Base-Base interactions energy: -259.803 where: short stacking energy: -97.525 Base-Backbone interact. energy: 1.307 local terms energy: -102.623513 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -335.054443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.054443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.054443 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.073 local terms energy: -112.387511 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -288.657022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.657022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.657022 (E_RNA) where: Base-Base interactions energy: -189.472 where: short stacking energy: -104.118 Base-Backbone interact. energy: 0.087 local terms energy: -99.271687 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -287.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705579 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.020 local terms energy: -95.593034 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -8.232 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -208.436787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.436787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.436787 (E_RNA) where: Base-Base interactions energy: -128.259 where: short stacking energy: -56.997 Base-Backbone interact. energy: 1.352 local terms energy: -81.530421 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -205.566383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.566383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.566383 (E_RNA) where: Base-Base interactions energy: -115.593 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.186 local terms energy: -89.787638 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -5.962 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -127.870447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.870447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.870447 (E_RNA) where: Base-Base interactions energy: -47.916 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.545 local terms energy: -79.409244 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -386.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.257437 (E_RNA) where: Base-Base interactions energy: -271.724 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.808 local terms energy: -113.724739 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -368.203392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.203392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203392 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.297 local terms energy: -112.879470 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.826 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -345.198164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.198164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.198164 (E_RNA) where: Base-Base interactions energy: -233.213 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.171 local terms energy: -111.814412 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -327.928783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928783 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.034 local terms energy: -97.609926 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -25.227 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -354.900578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.900578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.900578 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.209 local terms energy: -110.508572 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -291.726721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.726721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.726721 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.409 local terms energy: -83.753664 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -20.831 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: 389 Temperature: 1.200000 Total energy: -282.615949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.615949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.615949 (E_RNA) where: Base-Base interactions energy: -190.000 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.212 local terms energy: -92.404192 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.254 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -212.866011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.866011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.866011 (E_RNA) where: Base-Base interactions energy: -127.558 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.376 local terms energy: -84.932231 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -14.590 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -210.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.101052 (E_RNA) where: Base-Base interactions energy: -135.914 where: short stacking energy: -71.946 Base-Backbone interact. energy: 1.995 local terms energy: -76.182242 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -12.005 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -105.940926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.940926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.940926 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -42.514 Base-Backbone interact. energy: 0.210 local terms energy: -63.636916 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -6.115 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -376.975552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.975552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.975552 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.670 local terms energy: -117.058770 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.564 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -387.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461291 (E_RNA) where: Base-Base interactions energy: -269.010 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.427 local terms energy: -118.024521 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -340.069877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.069877 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.057 local terms energy: -115.842348 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -336.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.615123 (E_RNA) where: Base-Base interactions energy: -224.297 where: short stacking energy: -100.265 Base-Backbone interact. energy: 0.373 local terms energy: -112.691007 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.007 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.758999 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -91.199 Base-Backbone interact. energy: -0.801 local terms energy: -111.881319 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -312.937870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.937870 (E_RNA) where: Base-Base interactions energy: -214.597 where: short stacking energy: -80.039 Base-Backbone interact. energy: -1.363 local terms energy: -96.977928 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -16.733 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -215.994695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994695 (E_RNA) where: Base-Base interactions energy: -125.788 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.142 local terms energy: -90.064809 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -270.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865640 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -77.771 Base-Backbone interact. energy: 0.269 local terms energy: -97.008671 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -196.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.989999 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.395 local terms energy: -86.938699 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -120.016182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.016182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.016182 (E_RNA) where: Base-Base interactions energy: -48.872 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.515 local terms energy: -70.629047 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -376.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890873 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -103.104 Base-Backbone interact. energy: -1.471 local terms energy: -110.286178 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -348.188147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.188147 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -110.128 Base-Backbone interact. energy: 0.345 local terms energy: -110.032099 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -371.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.890349 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.972 local terms energy: -112.067092 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -359.343085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343085 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.749 local terms energy: -95.981345 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -333.358869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.358869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358869 (E_RNA) where: Base-Base interactions energy: -230.705 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.172 local terms energy: -102.481162 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -26.827 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -332.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.934624 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.369 local terms energy: -93.545771 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.970 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -205.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.046172 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.162 local terms energy: -84.682179 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -12.120 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -252.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.460055 (E_RNA) where: Base-Base interactions energy: -157.804 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.825 local terms energy: -93.830997 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -16.827 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -185.808627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.808627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.808627 (E_RNA) where: Base-Base interactions energy: -105.314 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.020 local terms energy: -80.474020 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -108.006390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.006390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.006390 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.470 local terms energy: -67.702120 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -351.679213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679213 (E_RNA) where: Base-Base interactions energy: -238.080 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.159 local terms energy: -113.439898 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -26.512 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -367.500777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.500777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.500777 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.698 local terms energy: -117.479393 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -352.599705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.599705 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.509 local terms energy: -101.697882 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -366.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579501 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.750 local terms energy: -105.828147 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.855 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -354.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.992872 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.147 local terms energy: -105.920207 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -317.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.815102 (E_RNA) where: Base-Base interactions energy: -211.127 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.112 local terms energy: -106.575586 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.557 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -280.627992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.627992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.627992 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -85.704 Base-Backbone interact. energy: -0.009 local terms energy: -108.932773 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.310 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -211.347796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.347796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.347796 (E_RNA) where: Base-Base interactions energy: -119.850 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.039 local terms energy: -91.458985 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -194.779041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.779041 (E_RNA) where: Base-Base interactions energy: -112.551 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.494 local terms energy: -81.733813 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -8.101 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: 392 Temperature: 1.350000 Total energy: -105.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.558188 (E_RNA) where: Base-Base interactions energy: -47.267 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.203 local terms energy: -58.087819 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -358.332241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.332241 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -108.914 Base-Backbone interact. energy: 0.110 local terms energy: -115.897935 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -368.574335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.574335 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.764 local terms energy: -112.855732 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -33.103 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -360.577264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.577264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.577264 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.393 local terms energy: -111.489522 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -366.568964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.568964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.568964 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.749 local terms energy: -114.427529 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -339.981317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981317 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.265 local terms energy: -101.848636 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -322.911248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.911248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.911248 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.217 local terms energy: -105.782802 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -267.451648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.451648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.451648 (E_RNA) where: Base-Base interactions energy: -169.720 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.280 local terms energy: -97.451848 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -17.827 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -205.628629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.628629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.628629 (E_RNA) where: Base-Base interactions energy: -109.639 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.078 local terms energy: -95.911752 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -176.994862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.994862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.994862 (E_RNA) where: Base-Base interactions energy: -101.318 where: short stacking energy: -42.108 Base-Backbone interact. energy: -0.343 local terms energy: -75.334501 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -3.185 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -114.610236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.610236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.610236 (E_RNA) where: Base-Base interactions energy: -45.234 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.220 local terms energy: -69.156911 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -379.453081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453081 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.942 local terms energy: -110.992881 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -357.593734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.593734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.593734 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.255 local terms energy: -116.104436 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -384.823729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.823729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.823729 (E_RNA) where: Base-Base interactions energy: -269.533 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.445 local terms energy: -114.845505 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -27.364 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: 394 Temperature: 1.050000 Total energy: -371.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601580 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.373 local terms energy: -116.774141 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -28.947 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -345.891489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.891489 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.431 local terms energy: -100.435188 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -343.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670244 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.294 local terms energy: -113.688133 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -272.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.883798 (E_RNA) where: Base-Base interactions energy: -183.502 where: short stacking energy: -76.118 Base-Backbone interact. energy: 2.243 local terms energy: -91.624716 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -195.437681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437681 (E_RNA) where: Base-Base interactions energy: -113.321 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.377 local terms energy: -81.739900 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -205.007926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.007926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.007926 (E_RNA) where: Base-Base interactions energy: -134.788 where: short stacking energy: -64.807 Base-Backbone interact. energy: 0.770 local terms energy: -70.990596 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -112.431242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.431242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.431242 (E_RNA) where: Base-Base interactions energy: -59.655 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.968 local terms energy: -51.808055 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -374.384805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.384805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.384805 (E_RNA) where: Base-Base interactions energy: -255.534 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.850 local terms energy: -118.001523 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -388.586872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.586872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.586872 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.348 local terms energy: -113.666944 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -338.423587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.423587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.423587 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.539 local terms energy: -104.958906 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -29.526 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -350.276927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.276927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.276927 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.500 local terms energy: -113.176256 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -340.820966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.820966 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.298 local terms energy: -100.912508 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -21.017 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: 395 Temperature: 1.150000 Total energy: -328.899797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899797 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -101.632 Base-Backbone interact. energy: 0.172 local terms energy: -104.399976 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -279.366424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.366424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.366424 (E_RNA) where: Base-Base interactions energy: -180.332 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.095 local terms energy: -98.938944 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -202.099872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.099872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.099872 (E_RNA) where: Base-Base interactions energy: -127.192 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.246 local terms energy: -74.662592 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -12.440 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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -185.898220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.898220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.898220 (E_RNA) where: Base-Base interactions energy: -107.795 where: short stacking energy: -52.879 Base-Backbone interact. energy: -1.316 local terms energy: -76.787544 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -119.309525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309525 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -52.420 Base-Backbone interact. energy: -0.232 local terms energy: -66.658084 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -8.027 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -385.156245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156245 (E_RNA) where: Base-Base interactions energy: -272.209 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.838 local terms energy: -112.109059 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -372.122599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.122599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.122599 (E_RNA) where: Base-Base interactions energy: -261.566 where: short stacking energy: -105.447 Base-Backbone interact. energy: 0.252 local terms energy: -110.807985 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -365.590944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.590944 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -98.349 Base-Backbone interact. energy: 0.181 local terms energy: -112.601082 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -333.973539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.973539 (E_RNA) where: Base-Base interactions energy: -230.277 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.836 local terms energy: -102.861049 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -24.158 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -323.779375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779375 (E_RNA) where: Base-Base interactions energy: -218.063 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.624 local terms energy: -105.092624 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -345.962840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.962840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.962840 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.137 local terms energy: -105.646083 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -26.494 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -281.556719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.556719 (E_RNA) where: Base-Base interactions energy: -177.743 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.015 local terms energy: -103.798905 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -23.929 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -172.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.851530 (E_RNA) where: Base-Base interactions energy: -90.547 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.283 local terms energy: -82.021535 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -134.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.405089 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.197 local terms energy: -82.349975 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -207.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.339543 (E_RNA) where: Base-Base interactions energy: -120.873 where: short stacking energy: -60.737 Base-Backbone interact. energy: -0.234 local terms energy: -86.232651 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -391.530912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.530912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.530912 (E_RNA) where: Base-Base interactions energy: -269.756 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.144 local terms energy: -121.630930 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -366.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.810594 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -100.644 Base-Backbone interact. energy: 0.346 local terms energy: -116.722442 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -372.952727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.952727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.952727 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.284 local terms energy: -116.355393 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -335.419301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.419301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.419301 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.007 local terms energy: -106.076550 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -30.510 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -331.835406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.835406 (E_RNA) where: Base-Base interactions energy: -220.346 where: short stacking energy: -99.624 Base-Backbone interact. energy: 1.279 local terms energy: -112.767784 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -344.468826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.468826 (E_RNA) where: Base-Base interactions energy: -243.539 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.831 local terms energy: -100.099680 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -281.916372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.916372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.916372 (E_RNA) where: Base-Base interactions energy: -179.720 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.120 local terms energy: -102.076175 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -21.171 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -183.854891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.854891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.854891 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -57.309 Base-Backbone interact. energy: 0.598 local terms energy: -82.043111 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -137.481154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.481154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.481154 (E_RNA) where: Base-Base interactions energy: -72.016 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.429 local terms energy: -65.036546 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: 3.221 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -214.662816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.662816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.662816 (E_RNA) where: Base-Base interactions energy: -121.979 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.306 local terms energy: -92.378030 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.256 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -390.085034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.085034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085034 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -108.542 Base-Backbone interact. energy: -1.085 local terms energy: -116.139732 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -367.864582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864582 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.460 local terms energy: -116.154225 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -360.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595102 (E_RNA) where: Base-Base interactions energy: -248.741 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.535 local terms energy: -111.318749 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -342.389976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389976 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -99.825 Base-Backbone interact. energy: 0.035 local terms energy: -119.227369 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -357.143322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143322 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.222 local terms energy: -107.339223 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -320.599208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.599208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.599208 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.039 local terms energy: -100.889209 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -274.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.619837 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.026 local terms energy: -101.936962 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -207.084489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.084489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.084489 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.185 local terms energy: -84.199304 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -198.384371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.384371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.384371 (E_RNA) where: Base-Base interactions energy: -123.977 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.496 local terms energy: -73.911622 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -5.682 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -143.080261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.080261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.080261 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -39.744 Base-Backbone interact. energy: -0.480 local terms energy: -70.942545 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -381.670548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670548 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.533 local terms energy: -115.834087 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.486 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -361.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446363 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -93.569 Base-Backbone interact. energy: 1.405 local terms energy: -107.388135 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -355.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355845 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.276 local terms energy: -105.656995 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -364.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432766 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -95.997 Base-Backbone interact. energy: -2.497 local terms energy: -108.515337 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -23.172 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -325.476534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476534 (E_RNA) where: Base-Base interactions energy: -218.735 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.017 local terms energy: -106.724463 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -304.267817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.267817 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.264 local terms energy: -90.382040 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -270.544693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.544693 (E_RNA) where: Base-Base interactions energy: -168.549 where: short stacking energy: -80.916 Base-Backbone interact. energy: -0.327 local terms energy: -101.668495 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -192.209045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.209045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.209045 (E_RNA) where: Base-Base interactions energy: -120.381 where: short stacking energy: -61.953 Base-Backbone interact. energy: 0.348 local terms energy: -72.176399 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -11.665 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -182.834769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834769 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.223 local terms energy: -83.050161 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -105.830816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830816 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -31.984 Base-Backbone interact. energy: 1.887 local terms energy: -75.431318 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -377.447120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.447120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447120 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.478 local terms energy: -114.510226 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -25.838 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -383.321534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.321534 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.406 local terms energy: -109.605447 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.121 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -357.257001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.257001 (E_RNA) where: Base-Base interactions energy: -256.516 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.563 local terms energy: -100.178102 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -27.876 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -364.503031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503031 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -97.994 Base-Backbone interact. energy: -1.150 local terms energy: -108.597757 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -327.132328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.132328 (E_RNA) where: Base-Base interactions energy: -215.827 where: short stacking energy: -95.359 Base-Backbone interact. energy: 0.321 local terms energy: -111.626323 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -26.424 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -308.935000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.935000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.935000 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.118 local terms energy: -91.449743 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -268.987648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.987648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.987648 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -77.309 Base-Backbone interact. energy: 1.152 local terms energy: -95.817982 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -206.761467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761467 (E_RNA) where: Base-Base interactions energy: -122.219 where: short stacking energy: -56.032 Base-Backbone interact. energy: -0.041 local terms energy: -84.501759 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -215.266221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.266221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.266221 (E_RNA) where: Base-Base interactions energy: -148.139 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.123 local terms energy: -67.004022 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -108.382288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.382288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382288 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.456 local terms energy: -68.471465 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -2.734 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -379.341516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.341516 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.531 local terms energy: -116.487473 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -26.514 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -379.794621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.794621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794621 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.187 local terms energy: -116.228122 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -351.076635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076635 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.931 local terms energy: -99.204133 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -359.383411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.383411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.383411 (E_RNA) where: Base-Base interactions energy: -258.608 where: short stacking energy: -95.849 Base-Backbone interact. energy: 0.050 local terms energy: -100.825939 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -341.211176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.211176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.211176 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.397 local terms energy: -98.238484 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -328.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.799827 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.222 local terms energy: -106.843976 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -33.430 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -262.529882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.529882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.529882 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.101 local terms energy: -96.645139 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -15.943 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -229.605501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.605501 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.800 local terms energy: -77.013454 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -9.642 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -199.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.891212 (E_RNA) where: Base-Base interactions energy: -115.813 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.091 local terms energy: -83.986756 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -14.573 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -153.119794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.119794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.119794 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.299 local terms energy: -82.079032 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -376.132806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132806 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.251 local terms energy: -120.627959 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -31.170 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: 402 Temperature: 0.950000 Total energy: -372.565576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565576 (E_RNA) where: Base-Base interactions energy: -262.616 where: short stacking energy: -95.886 Base-Backbone interact. energy: -1.928 local terms energy: -108.022403 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -344.354957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.354957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.354957 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.185 local terms energy: -110.712509 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -18.247 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -355.912138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912138 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.883 local terms energy: -101.712405 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -21.930 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -336.142484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.142484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.142484 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -94.806 Base-Backbone interact. energy: -2.170 local terms energy: -110.353763 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -23.283 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -309.866411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.866411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.866411 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.302 local terms energy: -98.372286 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -280.813842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.813842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813842 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.566 local terms energy: -96.910019 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -253.640934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.640934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.640934 (E_RNA) where: Base-Base interactions energy: -156.666 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.064 local terms energy: -96.911250 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -27.825 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -204.350476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.350476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.350476 (E_RNA) where: Base-Base interactions energy: -129.219 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.119 local terms energy: -75.012812 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -170.683370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.683370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.683370 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.991 local terms energy: -74.096989 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -381.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718803 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -107.765 Base-Backbone interact. energy: -0.123 local terms energy: -112.092047 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -27.821 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -355.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.608226 (E_RNA) where: Base-Base interactions energy: -245.658 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.904 local terms energy: -109.046011 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -351.926837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926837 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.329 local terms energy: -100.680211 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -25.844 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -350.402406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.402406 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -87.329 Base-Backbone interact. energy: -1.073 local terms energy: -99.590965 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -328.722018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.722018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.722018 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -96.933 Base-Backbone interact. energy: -1.064 local terms energy: -102.430754 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -309.524005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.524005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.524005 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.061 local terms energy: -95.948561 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -259.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.920140 (E_RNA) where: Base-Base interactions energy: -171.455 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.664 local terms energy: -87.801123 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -250.040908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.040908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.040908 (E_RNA) where: Base-Base interactions energy: -156.787 where: short stacking energy: -67.933 Base-Backbone interact. energy: -0.378 local terms energy: -92.876446 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -191.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.195828 (E_RNA) where: Base-Base interactions energy: -106.734 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.684 local terms energy: -83.778481 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -5.875 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: 403 Temperature: 1.350000 Total energy: -175.312112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.312112 (E_RNA) where: Base-Base interactions energy: -93.612 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.200 local terms energy: -81.500301 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -355.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.206040 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.434 local terms energy: -108.698613 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -382.344102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.344102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.344102 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.121 local terms energy: -110.668729 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -360.943511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.943511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.943511 (E_RNA) where: Base-Base interactions energy: -247.291 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.192 local terms energy: -113.460495 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -363.649434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.649434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.649434 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.398 local terms energy: -110.079065 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -320.648726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.648726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.648726 (E_RNA) where: Base-Base interactions energy: -227.318 where: short stacking energy: -99.764 Base-Backbone interact. energy: 0.739 local terms energy: -94.070115 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -21.017 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -311.384710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.384710 (E_RNA) where: Base-Base interactions energy: -216.605 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.021 local terms energy: -94.759584 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -273.561984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.561984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.561984 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.499 local terms energy: -86.261920 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -304.902522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902522 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.918 local terms energy: -79.105772 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -194.935107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.935107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.935107 (E_RNA) where: Base-Base interactions energy: -112.288 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.778 local terms energy: -81.869661 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -216.302678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.302678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.302678 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.313 local terms energy: -71.100295 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -20.589 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -366.721911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.721911 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.155 local terms energy: -111.367152 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -18.194 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -374.844254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.844254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.844254 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.099 local terms energy: -112.569779 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -355.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.390351 (E_RNA) where: Base-Base interactions energy: -243.884 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.623 local terms energy: -110.883059 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -354.880479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.880479 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.471 local terms energy: -97.861951 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -327.032893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.032893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.032893 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.067 local terms energy: -102.899076 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.442 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -312.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277601 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -80.437 Base-Backbone interact. energy: 1.706 local terms energy: -86.191799 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -259.613632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.613632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.613632 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.418 local terms energy: -92.791917 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -293.570631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570631 (E_RNA) where: Base-Base interactions energy: -197.456 where: short stacking energy: -93.355 Base-Backbone interact. energy: -1.121 local terms energy: -94.993572 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -186.547652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547652 (E_RNA) where: Base-Base interactions energy: -105.172 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.184 local terms energy: -81.191484 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -192.976820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.976820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.976820 (E_RNA) where: Base-Base interactions energy: -109.982 where: short stacking energy: -51.568 Base-Backbone interact. energy: 0.981 local terms energy: -83.976463 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -379.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.418819 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.471 local terms energy: -114.490898 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -23.978 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -360.743677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743677 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.106 local terms energy: -118.452991 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -364.991112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.991112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.991112 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.421 local terms energy: -102.714281 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.610082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.610082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.610082 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.631 local terms energy: -105.331647 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -13.112 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -320.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117521 (E_RNA) where: Base-Base interactions energy: -215.275 where: short stacking energy: -87.344 Base-Backbone interact. energy: 0.301 local terms energy: -105.143014 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -326.010490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.010490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.010490 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.158 local terms energy: -107.709179 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -317.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.016497 (E_RNA) where: Base-Base interactions energy: -216.919 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.938 local terms energy: -99.158947 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -255.726473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726473 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -73.986 Base-Backbone interact. energy: -1.075 local terms energy: -92.346764 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -197.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.401414 (E_RNA) where: Base-Base interactions energy: -116.656 where: short stacking energy: -53.667 Base-Backbone interact. energy: 2.577 local terms energy: -83.322079 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -9.804 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -177.318939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.318939 (E_RNA) where: Base-Base interactions energy: -106.130 where: short stacking energy: -63.081 Base-Backbone interact. energy: 0.792 local terms energy: -71.981617 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -14.000 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -388.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.716386 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.199 local terms energy: -117.385271 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -27.911 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -361.792108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.792108 (E_RNA) where: Base-Base interactions energy: -249.602 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.205 local terms energy: -111.985143 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -356.443585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.443585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443585 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -98.005 Base-Backbone interact. energy: -1.003 local terms energy: -104.886889 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.420 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -351.928254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928254 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.331 local terms energy: -99.233882 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -320.227575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.227575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.227575 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.677 local terms energy: -105.354633 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -319.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.562784 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.093 local terms energy: -95.478461 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -27.652 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -309.593952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593952 (E_RNA) where: Base-Base interactions energy: -208.663 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.076 local terms energy: -100.855815 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -260.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.442968 (E_RNA) where: Base-Base interactions energy: -167.161 where: short stacking energy: -73.532 Base-Backbone interact. energy: -1.228 local terms energy: -92.053698 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -189.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.182869 (E_RNA) where: Base-Base interactions energy: -110.781 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.029 local terms energy: -78.372318 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -185.256537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.256537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.256537 (E_RNA) where: Base-Base interactions energy: -106.017 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.224 local terms energy: -79.015225 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -386.278764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278764 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.409 local terms energy: -122.076643 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -360.308780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.308780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.308780 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.236 local terms energy: -108.081965 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -358.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.769826 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.975 local terms energy: -110.463309 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -27.379 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -357.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989968 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.807 local terms energy: -114.518727 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -24.926 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -318.798756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.798756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798756 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.054 local terms energy: -102.742748 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -30.593 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -302.410895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.410895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.410895 (E_RNA) where: Base-Base interactions energy: -206.037 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.257 local terms energy: -96.116886 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.093 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -270.671702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.671702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.671702 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.246 local terms energy: -100.291819 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -24.123 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -315.398296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.398296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.398296 (E_RNA) where: Base-Base interactions energy: -214.743 where: short stacking energy: -89.683 Base-Backbone interact. energy: 0.210 local terms energy: -100.865169 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -191.194197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.194197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.194197 (E_RNA) where: Base-Base interactions energy: -103.201 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.638 local terms energy: -87.354768 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -179.794302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.794302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.794302 (E_RNA) where: Base-Base interactions energy: -98.744 where: short stacking energy: -49.795 Base-Backbone interact. energy: -0.085 local terms energy: -80.966157 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -386.279230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.279230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.279230 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.637 local terms energy: -121.333316 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -372.374201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374201 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.437 local terms energy: -115.452256 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.389 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -352.787861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.787861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.787861 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.060 local terms energy: -104.136466 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -334.676191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676191 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -106.253 Base-Backbone interact. energy: 1.607 local terms energy: -106.516983 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -350.046813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.046813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046813 (E_RNA) where: Base-Base interactions energy: -245.160 where: short stacking energy: -90.216 Base-Backbone interact. energy: 0.389 local terms energy: -105.276001 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -311.186480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.186480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.186480 (E_RNA) where: Base-Base interactions energy: -211.660 where: short stacking energy: -90.421 Base-Backbone interact. energy: 0.157 local terms energy: -99.683464 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -268.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.850018 (E_RNA) where: Base-Base interactions energy: -172.551 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.156 local terms energy: -96.142591 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -340.103655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.103655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.103655 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -95.186 Base-Backbone interact. energy: 0.705 local terms energy: -110.613917 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -200.358685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.358685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.358685 (E_RNA) where: Base-Base interactions energy: -124.205 where: short stacking energy: -59.677 Base-Backbone interact. energy: 1.322 local terms energy: -77.475670 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -179.992621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.992621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.992621 (E_RNA) where: Base-Base interactions energy: -105.618 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.420 local terms energy: -73.954104 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -373.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.479761 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.461 local terms energy: -114.163967 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -382.851995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851995 (E_RNA) where: Base-Base interactions energy: -271.947 where: short stacking energy: -106.315 Base-Backbone interact. energy: 0.914 local terms energy: -111.819154 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -29.239 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -354.803553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.803553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.803553 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -98.194 Base-Backbone interact. energy: -1.293 local terms energy: -110.961349 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -23.693 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -349.088495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.088495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.088495 (E_RNA) where: Base-Base interactions energy: -234.707 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.022 local terms energy: -114.359034 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -294.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.176010 (E_RNA) where: Base-Base interactions energy: -198.589 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.019 local terms energy: -95.567628 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -334.282602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.282602 (E_RNA) where: Base-Base interactions energy: -234.444 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.580 local terms energy: -99.258464 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -331.445171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445171 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -84.564 Base-Backbone interact. energy: 0.473 local terms energy: -100.538256 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -21.220 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -257.525772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525772 (E_RNA) where: Base-Base interactions energy: -170.406 where: short stacking energy: -81.336 Base-Backbone interact. energy: 0.267 local terms energy: -87.387021 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -179.285211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.285211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.285211 (E_RNA) where: Base-Base interactions energy: -118.672 where: short stacking energy: -49.505 Base-Backbone interact. energy: -0.177 local terms energy: -60.436064 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -178.521493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.521493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.521493 (E_RNA) where: Base-Base interactions energy: -104.543 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.255 local terms energy: -73.723511 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -366.448568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.448568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448568 (E_RNA) where: Base-Base interactions energy: -256.352 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.206 local terms energy: -109.890613 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -389.287091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.287091 (E_RNA) where: Base-Base interactions energy: -270.851 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.232 local terms energy: -118.203721 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -353.174533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174533 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.154 local terms energy: -111.820147 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -342.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.404658 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.863 local terms energy: -110.783769 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -30.093 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -284.500192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500192 (E_RNA) where: Base-Base interactions energy: -183.586 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.175 local terms energy: -100.739405 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -366.994156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.994156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.994156 (E_RNA) where: Base-Base interactions energy: -258.712 where: short stacking energy: -101.227 Base-Backbone interact. energy: -0.311 local terms energy: -107.971530 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -320.987047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.987047 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -92.449 Base-Backbone interact. energy: 0.173 local terms energy: -96.176300 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -20.952 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -191.626785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.626785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.626785 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.632 local terms energy: -80.491968 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -247.318631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.318631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.318631 (E_RNA) where: Base-Base interactions energy: -161.835 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.921 local terms energy: -84.562916 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: 0.136 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -146.508681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.508681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.508681 (E_RNA) where: Base-Base interactions energy: -74.000 where: short stacking energy: -48.866 Base-Backbone interact. energy: -0.167 local terms energy: -72.341578 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -7.381 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -395.056867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.056867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.056867 (E_RNA) where: Base-Base interactions energy: -278.041 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.826 local terms energy: -116.189229 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.108 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: 412 Temperature: 0.950000 Total energy: -361.853059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.853059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853059 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.171 local terms energy: -107.632843 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -18.259 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -358.878776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.878776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878776 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -100.309 Base-Backbone interact. energy: 0.251 local terms energy: -99.567610 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -20.477 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -356.985257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.985257 (E_RNA) where: Base-Base interactions energy: -234.340 where: short stacking energy: -102.421 Base-Backbone interact. energy: 0.255 local terms energy: -122.900656 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -378.205057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.205057 (E_RNA) where: Base-Base interactions energy: -260.388 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.324 local terms energy: -117.493338 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -279.399032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.399032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.399032 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.154 local terms energy: -96.624583 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -312.136611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.136611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.136611 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.462 local terms energy: -88.756765 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -212.434634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434634 (E_RNA) where: Base-Base interactions energy: -130.643 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.140 local terms energy: -81.652253 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -16.621 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: 412 Temperature: 1.300000 Total energy: -230.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957992 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.563 local terms energy: -83.956954 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -17.141 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -142.441118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.441118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.441118 (E_RNA) where: Base-Base interactions energy: -85.596 where: short stacking energy: -40.156 Base-Backbone interact. energy: 1.017 local terms energy: -57.861796 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -392.598117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598117 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.266 local terms energy: -119.157851 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -354.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721030 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.916 local terms energy: -106.338076 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -12.348 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -365.539071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539071 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.312 local terms energy: -102.720212 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -25.275 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -365.362820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.362820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.362820 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.194 local terms energy: -108.810557 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -346.971042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.971042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.971042 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -103.597 Base-Backbone interact. energy: 1.115 local terms energy: -103.218075 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -26.702 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -327.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.716996 (E_RNA) where: Base-Base interactions energy: -225.238 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.119 local terms energy: -102.360372 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -308.910655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.910655 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.438 local terms energy: -96.828878 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -262.490828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.490828 (E_RNA) where: Base-Base interactions energy: -167.719 where: short stacking energy: -81.996 Base-Backbone interact. energy: 0.210 local terms energy: -94.981873 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -15.810 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -199.747946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.747946 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -46.218 Base-Backbone interact. energy: 0.547 local terms energy: -84.369069 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -11.887 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -120.266456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266456 (E_RNA) where: Base-Base interactions energy: -45.239 where: short stacking energy: -32.859 Base-Backbone interact. energy: -0.166 local terms energy: -74.860631 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -5.875 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -382.875646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.875646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.875646 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.298 local terms energy: -115.723555 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -355.384054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.384054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384054 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.997 local terms energy: -113.622034 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -22.275 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: 414 Temperature: 1.000000 Total energy: -369.018742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.018742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018742 (E_RNA) where: Base-Base interactions energy: -261.616 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.280 local terms energy: -107.122684 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -360.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.984110 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.610 local terms energy: -103.907686 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -356.159539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.159539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159539 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.289 local terms energy: -107.755762 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -331.278230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278230 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.049 local terms energy: -105.674412 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -302.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444151 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.131 local terms energy: -100.690317 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -266.219024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.219024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.219024 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.674 local terms energy: -95.748145 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -239.273730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.273730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.273730 (E_RNA) where: Base-Base interactions energy: -157.600 where: short stacking energy: -70.093 Base-Backbone interact. energy: -1.323 local terms energy: -80.350815 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -16.570 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -121.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.830085 (E_RNA) where: Base-Base interactions energy: -53.389 where: short stacking energy: -41.612 Base-Backbone interact. energy: 0.782 local terms energy: -69.223417 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -6.476 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -384.760692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.760692 (E_RNA) where: Base-Base interactions energy: -270.277 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.296 local terms energy: -114.187881 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -380.804595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.804595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804595 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.215 local terms energy: -113.399501 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -352.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754172 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -98.407 Base-Backbone interact. energy: -1.424 local terms energy: -100.117705 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -359.998288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.998288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.998288 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.366 local terms energy: -95.316816 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -25.117 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -331.775493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.775493 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.307 local terms energy: -98.879134 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -326.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.480374 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.936 local terms energy: -104.699005 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -297.515893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515893 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -88.427 Base-Backbone interact. energy: 1.316 local terms energy: -102.485248 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -222.803982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.803982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.803982 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -50.149 Base-Backbone interact. energy: -0.256 local terms energy: -85.758858 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -11.665 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -240.482430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.482430 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.386 local terms energy: -92.916715 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -14.460 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -113.282488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282488 (E_RNA) where: Base-Base interactions energy: -55.508 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.348 local terms energy: -57.426401 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -385.439851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.439851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.439851 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.297 local terms energy: -124.456465 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -380.372273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.372273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.372273 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.166 local terms energy: -109.922844 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -31.593 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -358.524049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.524049 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.256 local terms energy: -101.698945 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -355.819085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.819085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819085 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.452 local terms energy: -113.791965 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -26.303 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -335.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.941258 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.690 local terms energy: -106.702786 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -314.503784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.503784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.503784 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.284 local terms energy: -93.587009 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.653 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -304.642700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.642700 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -89.849 Base-Backbone interact. energy: 0.580 local terms energy: -97.924228 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -22.186 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -224.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957166 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.214 local terms energy: -79.347599 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -9.733 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -253.967887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967887 (E_RNA) where: Base-Base interactions energy: -160.717 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.213 local terms energy: -93.037282 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -17.235 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -107.830526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.830526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.830526 (E_RNA) where: Base-Base interactions energy: -36.103 where: short stacking energy: -36.203 Base-Backbone interact. energy: -0.026 local terms energy: -71.702298 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -395.540987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.540987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.540987 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.328 local terms energy: -128.470664 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -386.545722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545722 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.362 local terms energy: -116.377769 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -362.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.568202 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -101.649 Base-Backbone interact. energy: -1.048 local terms energy: -112.649517 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -361.131555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.131555 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.592 local terms energy: -111.001425 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -337.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.116830 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -92.713 Base-Backbone interact. energy: -0.057 local terms energy: -99.083244 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.958 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -314.385215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385215 (E_RNA) where: Base-Base interactions energy: -210.343 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.297 local terms energy: -103.745248 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -22.115 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -274.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122689 (E_RNA) where: Base-Base interactions energy: -173.070 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.120 local terms energy: -100.933074 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -253.629282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.629282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.629282 (E_RNA) where: Base-Base interactions energy: -154.887 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.488 local terms energy: -98.254447 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -227.319971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.319971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319971 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.418 local terms energy: -87.226905 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -113.164795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.164795 (E_RNA) where: Base-Base interactions energy: -42.533 where: short stacking energy: -33.988 Base-Backbone interact. energy: 0.037 local terms energy: -70.668576 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -386.826334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826334 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -103.770 Base-Backbone interact. energy: -0.264 local terms energy: -122.962879 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -378.685968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685968 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.661 local terms energy: -119.161355 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -364.750274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.750274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750274 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.260 local terms energy: -113.404873 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -362.516021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.516021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.516021 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.276 local terms energy: -110.105188 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -330.928188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928188 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -91.394 Base-Backbone interact. energy: -0.119 local terms energy: -101.750833 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.043346 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.383 local terms energy: -103.656261 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -278.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.230008 (E_RNA) where: Base-Base interactions energy: -185.580 where: short stacking energy: -78.787 Base-Backbone interact. energy: 1.108 local terms energy: -93.757239 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -17.397 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -261.516201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.516201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.516201 (E_RNA) where: Base-Base interactions energy: -160.655 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.541 local terms energy: -100.320039 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -198.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.455213 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.207 local terms energy: -79.898065 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -106.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337971 (E_RNA) where: Base-Base interactions energy: -41.592 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.037 local terms energy: -64.709376 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -10.551 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -384.985851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985851 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.335 local terms energy: -118.345624 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.877 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -388.859801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.859801 (E_RNA) where: Base-Base interactions energy: -271.851 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.352 local terms energy: -116.657433 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -374.897286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897286 (E_RNA) where: Base-Base interactions energy: -259.162 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.640 local terms energy: -115.094557 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -348.953315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.953315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953315 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.555 local terms energy: -109.834001 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -25.286 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -337.325438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.325438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.325438 (E_RNA) where: Base-Base interactions energy: -231.278 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.909 local terms energy: -105.138844 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -17.663 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -326.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.923119 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.118 local terms energy: -110.268565 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -27.985 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -285.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.769663 (E_RNA) where: Base-Base interactions energy: -194.664 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.491 local terms energy: -90.614565 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -244.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.013142 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -69.982 Base-Backbone interact. energy: -0.610 local terms energy: -88.978667 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -180.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.656272 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.219 local terms energy: -68.570093 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -126.329769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.329769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.329769 (E_RNA) where: Base-Base interactions energy: -45.525 where: short stacking energy: -45.525 Base-Backbone interact. energy: 0.265 local terms energy: -81.070601 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -386.003519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.003519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.003519 (E_RNA) where: Base-Base interactions energy: -266.866 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.227 local terms energy: -118.910718 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -385.555115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555115 (E_RNA) where: Base-Base interactions energy: -267.306 where: short stacking energy: -107.821 Base-Backbone interact. energy: -1.058 local terms energy: -117.191044 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -31.886 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -367.416783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.416783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416783 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.959 local terms energy: -113.992947 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -27.073 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -354.345158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.345158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.345158 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.361 local terms energy: -111.690811 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -30.121 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: 420 Temperature: 1.100000 Total energy: -317.585097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.585097 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.121 local terms energy: -97.020332 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -319.280690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.280690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280690 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.644 local terms energy: -109.360174 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -299.333469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.333469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.333469 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.263 local terms energy: -102.282738 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -238.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.927428 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -70.221 Base-Backbone interact. energy: 1.660 local terms energy: -77.125053 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -9.258 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -205.858442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.858442 (E_RNA) where: Base-Base interactions energy: -125.500 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.257 local terms energy: -80.101463 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -100.317320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.317320 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.532 local terms energy: -56.748821 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -385.180346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180346 (E_RNA) where: Base-Base interactions energy: -267.950 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.338 local terms energy: -116.892819 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.827 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -368.796900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796900 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -95.976 Base-Backbone interact. energy: -0.516 local terms energy: -116.766730 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -379.476399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.476399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.476399 (E_RNA) where: Base-Base interactions energy: -269.463 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.335 local terms energy: -109.678349 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -27.617 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -333.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.805090 (E_RNA) where: Base-Base interactions energy: -228.344 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.361 local terms energy: -105.099548 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -22.553 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -354.685796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685796 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -99.549 Base-Backbone interact. energy: 0.948 local terms energy: -98.567025 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -303.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.307399 (E_RNA) where: Base-Base interactions energy: -222.806 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.097 local terms energy: -80.404629 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -304.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.489194 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.195 local terms energy: -93.750543 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -23.211 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -224.103689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103689 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.131 local terms energy: -80.570199 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -250.294873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.294873 (E_RNA) where: Base-Base interactions energy: -154.698 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.056 local terms energy: -95.541005 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -106.068338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.068338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.068338 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.063 local terms energy: -67.520658 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -375.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.559427 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -106.453 Base-Backbone interact. energy: -1.066 local terms energy: -122.554011 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -376.007820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.007820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.007820 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.783 local terms energy: -114.490464 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -27.635 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -376.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641452 (E_RNA) where: Base-Base interactions energy: -265.582 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.825 local terms energy: -110.234510 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.649 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -316.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486907 (E_RNA) where: Base-Base interactions energy: -212.806 where: short stacking energy: -91.524 Base-Backbone interact. energy: 0.061 local terms energy: -103.741841 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.979 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -348.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.139788 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -94.576 Base-Backbone interact. energy: -1.081 local terms energy: -103.196395 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -315.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.475462 (E_RNA) where: Base-Base interactions energy: -206.145 where: short stacking energy: -100.660 Base-Backbone interact. energy: -1.517 local terms energy: -107.812642 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -309.346425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.346425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.346425 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -104.246 Base-Backbone interact. energy: 1.373 local terms energy: -75.025475 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -20.160 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -205.517947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.517947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517947 (E_RNA) where: Base-Base interactions energy: -133.370 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.133 local terms energy: -72.014343 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -263.947557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.947557 (E_RNA) where: Base-Base interactions energy: -172.397 where: short stacking energy: -79.695 Base-Backbone interact. energy: 0.081 local terms energy: -91.632297 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -182.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.091505 (E_RNA) where: Base-Base interactions energy: -107.455 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.261 local terms energy: -74.374951 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -373.146182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146182 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.258 local terms energy: -106.845966 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -386.285238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285238 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.220 local terms energy: -118.348001 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -29.503 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -367.358114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.358114 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.232 local terms energy: -112.848866 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -359.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247883 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -101.748 Base-Backbone interact. energy: -1.368 local terms energy: -109.428788 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -30.584 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -326.738718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.738718 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.675 local terms energy: -106.464791 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -311.336708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.336708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.336708 (E_RNA) where: Base-Base interactions energy: -221.269 where: short stacking energy: -91.693 Base-Backbone interact. energy: 1.760 local terms energy: -91.828450 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -23.963 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -290.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226909 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.039 local terms energy: -91.757519 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -22.096 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -228.465479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.465479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.465479 (E_RNA) where: Base-Base interactions energy: -149.257 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.337 local terms energy: -78.871531 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -9.830 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -219.322494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.322494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.322494 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.477 local terms energy: -86.829764 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -8.028 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -201.426092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.426092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.426092 (E_RNA) where: Base-Base interactions energy: -122.152 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.561 local terms energy: -78.713229 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -396.838201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.838201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.838201 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.263 local terms energy: -117.087233 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -32.161 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -373.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.831153 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.679 local terms energy: -124.864410 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -354.554438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554438 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.952 local terms energy: -112.684721 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -365.088833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088833 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.264 local terms energy: -106.251987 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -324.740882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.740882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.740882 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.084 local terms energy: -95.625794 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -290.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.446201 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.222 local terms energy: -96.833582 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -230.700631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.700631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.700631 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -56.769 Base-Backbone interact. energy: 0.899 local terms energy: -77.762145 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -299.706611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.706611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.706611 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -89.226 Base-Backbone interact. energy: 0.211 local terms energy: -95.757111 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -17.843 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -215.738252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.738252 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.350 local terms energy: -78.562832 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -178.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.703724 (E_RNA) where: Base-Base interactions energy: -105.040 where: short stacking energy: -56.749 Base-Backbone interact. energy: 2.376 local terms energy: -76.040242 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -389.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.346803 (E_RNA) where: Base-Base interactions energy: -272.272 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.379 local terms energy: -116.695812 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -28.404 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -378.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.683794 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.448 local terms energy: -107.352711 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -18.968 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -365.180666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180666 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.268 local terms energy: -105.552363 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -321.251712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.251712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.251712 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.350 local terms energy: -97.521679 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -343.789174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.789174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.789174 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.949 local terms energy: -104.932603 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -326.352367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.352367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.352367 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -86.972 Base-Backbone interact. energy: -1.446 local terms energy: -98.889437 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -271.464597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.464597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464597 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.262 local terms energy: -100.307563 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -12.609 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -295.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.005217 (E_RNA) where: Base-Base interactions energy: -209.957 where: short stacking energy: -85.130 Base-Backbone interact. energy: -0.278 local terms energy: -84.769844 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -20.732 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -195.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.832949 (E_RNA) where: Base-Base interactions energy: -113.306 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.459 local terms energy: -82.067575 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -174.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.344654 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -56.809 Base-Backbone interact. energy: -1.152 local terms energy: -73.626895 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -385.144251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.144251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.144251 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.376 local terms energy: -120.731961 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -29.659 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: 426 Temperature: 0.950000 Total energy: -386.992981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992981 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -103.008 Base-Backbone interact. energy: 0.119 local terms energy: -116.977844 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -350.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121254 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.816 local terms energy: -102.854227 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -325.222600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.222600 (E_RNA) where: Base-Base interactions energy: -217.037 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.055 local terms energy: -108.130247 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -353.153838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.153838 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.728 local terms energy: -105.428891 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -28.510 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -331.872901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.872901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.872901 (E_RNA) where: Base-Base interactions energy: -234.894 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.825 local terms energy: -96.153588 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -314.658194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.658194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.658194 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.049 local terms energy: -95.875723 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -26.680 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -252.030101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.030101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.030101 (E_RNA) where: Base-Base interactions energy: -164.732 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.698 local terms energy: -86.600083 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -200.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.752660 (E_RNA) where: Base-Base interactions energy: -119.346 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.272 local terms energy: -81.134689 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -169.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.390929 (E_RNA) where: Base-Base interactions energy: -105.932 where: short stacking energy: -45.043 Base-Backbone interact. energy: -0.784 local terms energy: -62.674264 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -383.875962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.875962 (E_RNA) where: Base-Base interactions energy: -270.433 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.543 local terms energy: -112.900261 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -383.677920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.677920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677920 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.353 local terms energy: -106.379039 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -24.776 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: 427 Temperature: 1.000000 Total energy: -356.804222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.804222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.804222 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -99.792 Base-Backbone interact. energy: -0.352 local terms energy: -100.849935 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.663 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -357.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.764519 (E_RNA) where: Base-Base interactions energy: -256.459 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.300 local terms energy: -101.005249 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -27.983 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -324.279839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.279839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.279839 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -81.934 Base-Backbone interact. energy: -1.104 local terms energy: -113.290691 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -312.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.718038 (E_RNA) where: Base-Base interactions energy: -215.954 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.145 local terms energy: -96.618593 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -326.815750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.815750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.815750 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.188 local terms energy: -102.722100 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -212.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.896702 (E_RNA) where: Base-Base interactions energy: -126.690 where: short stacking energy: -78.536 Base-Backbone interact. energy: -1.178 local terms energy: -85.028525 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -13.732 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -194.319164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.319164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.319164 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -56.778 Base-Backbone interact. energy: -0.101 local terms energy: -72.825948 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -163.929050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.929050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.929050 (E_RNA) where: Base-Base interactions energy: -85.044 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.816 local terms energy: -78.069183 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -8.166 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -387.726127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.726127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726127 (E_RNA) where: Base-Base interactions energy: -270.911 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.224 local terms energy: -116.591090 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.761 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -373.536135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.536135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.536135 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.141 local terms energy: -113.428949 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -28.916 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -363.796815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796815 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.882 local terms energy: -108.475844 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -357.172005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.172005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172005 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.340 local terms energy: -102.148735 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -24.370 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -310.095440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.095440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.095440 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -90.680 Base-Backbone interact. energy: 0.591 local terms energy: -93.596275 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -21.603 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -313.857680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.857680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.857680 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.824 local terms energy: -102.367864 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -315.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.409526 (E_RNA) where: Base-Base interactions energy: -215.908 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.497 local terms energy: -99.004381 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -196.507669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.507669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.507669 (E_RNA) where: Base-Base interactions energy: -117.213 where: short stacking energy: -53.856 Base-Backbone interact. energy: 1.483 local terms energy: -80.777621 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -201.886138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.886138 (E_RNA) where: Base-Base interactions energy: -115.295 where: short stacking energy: -53.382 Base-Backbone interact. energy: 0.052 local terms energy: -86.643221 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -239.840369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.840369 (E_RNA) where: Base-Base interactions energy: -151.312 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.069 local terms energy: -88.458952 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -386.837569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.837569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837569 (E_RNA) where: Base-Base interactions energy: -263.621 where: short stacking energy: -102.747 Base-Backbone interact. energy: 0.194 local terms energy: -123.410573 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.608 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -381.636765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636765 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.557 local terms energy: -116.501146 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.623 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: 429 Temperature: 1.000000 Total energy: -372.354034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.354034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.354034 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -103.819 Base-Backbone interact. energy: 0.690 local terms energy: -107.324845 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.564 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -360.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.290145 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -96.357 Base-Backbone interact. energy: -1.421 local terms energy: -107.442534 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -24.639 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -327.630299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.630299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.630299 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.423 local terms energy: -105.610542 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -28.748 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -316.803545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.803545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.803545 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -85.987 Base-Backbone interact. energy: 0.210 local terms energy: -102.517399 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -272.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.899081 (E_RNA) where: Base-Base interactions energy: -182.494 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.525 local terms energy: -89.880814 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -209.215865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.215865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.215865 (E_RNA) where: Base-Base interactions energy: -115.830 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.335 local terms energy: -93.051268 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -230.563031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563031 (E_RNA) where: Base-Base interactions energy: -144.308 where: short stacking energy: -57.413 Base-Backbone interact. energy: 0.779 local terms energy: -87.034165 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -230.670813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.670813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.670813 (E_RNA) where: Base-Base interactions energy: -160.086 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.092 local terms energy: -70.493149 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -392.789014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.789014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.789014 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.258 local terms energy: -117.068582 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -28.055 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: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -381.548697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.548697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.548697 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.260 local terms energy: -118.818934 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.814 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -370.498281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.498281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498281 (E_RNA) where: Base-Base interactions energy: -250.023 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.575 local terms energy: -119.900509 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -337.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540254 (E_RNA) where: Base-Base interactions energy: -237.883 where: short stacking energy: -93.887 Base-Backbone interact. energy: 1.967 local terms energy: -101.624502 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -333.362681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.362681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.362681 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -93.290 Base-Backbone interact. energy: -1.028 local terms energy: -85.843162 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -310.507485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.507485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.507485 (E_RNA) where: Base-Base interactions energy: -217.674 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.800 local terms energy: -92.032664 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -22.248 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -310.481115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.481115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.481115 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -96.993 Base-Backbone interact. energy: 0.024 local terms energy: -101.047735 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -207.116224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.116224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.116224 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.224 local terms energy: -72.993121 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -293.183400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.183400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.183400 (E_RNA) where: Base-Base interactions energy: -199.054 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.016 local terms energy: -94.112863 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -15.619 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -162.617234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.617234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.617234 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.149 local terms energy: -75.504670 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -15.310 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -389.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.586646 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.497 local terms energy: -117.949064 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.208 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -384.030352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030352 (E_RNA) where: Base-Base interactions energy: -265.164 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.273 local terms energy: -118.594036 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -354.914214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.914214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.914214 (E_RNA) where: Base-Base interactions energy: -253.093 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.524 local terms energy: -101.297794 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -352.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289487 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.169 local terms energy: -104.289603 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.165 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: 431 Temperature: 1.100000 Total energy: -342.357961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.357961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.357961 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -94.330 Base-Backbone interact. energy: 0.437 local terms energy: -110.265638 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.606 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -325.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518489 (E_RNA) where: Base-Base interactions energy: -228.564 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.316 local terms energy: -96.638782 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -303.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.612203 (E_RNA) where: Base-Base interactions energy: -209.409 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.173 local terms energy: -94.029541 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -275.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.472181 (E_RNA) where: Base-Base interactions energy: -182.288 where: short stacking energy: -81.368 Base-Backbone interact. energy: 0.732 local terms energy: -93.915712 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -13.881 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -173.429004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.429004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.429004 (E_RNA) where: Base-Base interactions energy: -95.451 where: short stacking energy: -40.861 Base-Backbone interact. energy: 0.478 local terms energy: -78.455815 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -165.221628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.221628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.221628 (E_RNA) where: Base-Base interactions energy: -88.355 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.258 local terms energy: -76.608177 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -10.603 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -390.434468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434468 (E_RNA) where: Base-Base interactions energy: -268.833 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.273 local terms energy: -121.328492 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -29.881 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -379.659465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.659465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659465 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.575 local terms energy: -113.173391 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -361.215396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.215396 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.298 local terms energy: -112.751547 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -329.063025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.063025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.063025 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -96.082 Base-Backbone interact. energy: -0.572 local terms energy: -92.870716 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -328.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.108705 (E_RNA) where: Base-Base interactions energy: -220.557 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.140 local terms energy: -107.412174 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -344.344858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.344858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.344858 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.446 local terms energy: -99.500460 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -22.955 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -311.869967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.869967 (E_RNA) where: Base-Base interactions energy: -205.786 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.144 local terms energy: -105.940630 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -266.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.394605 (E_RNA) where: Base-Base interactions energy: -182.003 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.113 local terms energy: -84.278283 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -11.033 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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -138.779988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.779988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.779988 (E_RNA) where: Base-Base interactions energy: -75.665 where: short stacking energy: -36.960 Base-Backbone interact. energy: 0.252 local terms energy: -63.366478 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -108.751068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.751068 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.090 local terms energy: -68.577656 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -383.820631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.820631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.820631 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.202 local terms energy: -114.236377 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -24.514 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -374.839574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839574 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.595 local terms energy: -115.146820 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -359.103290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.103290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.103290 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -89.486 Base-Backbone interact. energy: -1.665 local terms energy: -107.328000 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -312.999418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.999418 (E_RNA) where: Base-Base interactions energy: -213.366 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.630 local terms energy: -99.003512 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -16.160 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -328.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649798 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.335 local terms energy: -97.616094 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.731 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -314.691473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.691473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.691473 (E_RNA) where: Base-Base interactions energy: -213.781 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.308 local terms energy: -100.602046 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -337.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.562472 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.930 local terms energy: -99.916849 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -236.481176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.481176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.481176 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.111 local terms energy: -86.954719 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -153.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.718665 (E_RNA) where: Base-Base interactions energy: -73.815 where: short stacking energy: -51.360 Base-Backbone interact. energy: 0.743 local terms energy: -80.646683 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.134777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.134777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.134777 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -33.617 Base-Backbone interact. energy: 1.646 local terms energy: -77.250588 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -381.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.831553 (E_RNA) where: Base-Base interactions energy: -270.548 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.518 local terms energy: -110.765330 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -371.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.586296 (E_RNA) where: Base-Base interactions energy: -255.701 where: short stacking energy: -101.541 Base-Backbone interact. energy: -1.179 local terms energy: -114.707223 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -360.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.614748 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -94.101 Base-Backbone interact. energy: -1.340 local terms energy: -105.433621 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -321.290792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.290792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.290792 (E_RNA) where: Base-Base interactions energy: -225.395 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.189 local terms energy: -95.706789 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.864 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -338.721971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.721971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721971 (E_RNA) where: Base-Base interactions energy: -228.841 where: short stacking energy: -100.212 Base-Backbone interact. energy: 0.077 local terms energy: -109.957393 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -307.687545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.687545 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -91.872 Base-Backbone interact. energy: 0.959 local terms energy: -100.265846 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -19.505 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -336.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860795 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -82.881 Base-Backbone interact. energy: -1.099 local terms energy: -99.142390 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.182 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -243.061899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.061899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.061899 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.303 local terms energy: -88.438731 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -152.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.530001 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.542 local terms energy: -63.779554 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: 0.988 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -112.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.666542 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.308 local terms energy: -68.420232 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -382.534326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534326 (E_RNA) where: Base-Base interactions energy: -269.922 where: short stacking energy: -110.222 Base-Backbone interact. energy: -1.542 local terms energy: -111.070420 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -376.741176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741176 (E_RNA) where: Base-Base interactions energy: -269.540 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.463 local terms energy: -106.737964 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -11.398 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -368.993247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.993247 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.169 local terms energy: -109.927659 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -22.885 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -336.411224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.411224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411224 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -101.534 Base-Backbone interact. energy: 1.558 local terms energy: -105.333096 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -27.276 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -310.538776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.538776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.538776 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -96.007 Base-Backbone interact. energy: -1.067 local terms energy: -96.202456 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -324.614228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.614228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.614228 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -81.731 Base-Backbone interact. energy: -0.853 local terms energy: -94.504265 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -313.760926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.760926 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.363 local terms energy: -98.379251 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -234.298331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.298331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298331 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -73.696 Base-Backbone interact. energy: 0.204 local terms energy: -90.094359 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -18.891 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -151.640398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.640398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.640398 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -52.914 Base-Backbone interact. energy: 0.876 local terms energy: -69.563779 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -131.119167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.119167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.119167 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -39.704 Base-Backbone interact. energy: 0.135 local terms energy: -67.847258 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -383.028699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.028699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.028699 (E_RNA) where: Base-Base interactions energy: -270.634 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.290 local terms energy: -112.104379 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -386.381675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.381675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.381675 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.169 local terms energy: -123.035879 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -341.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.138508 (E_RNA) where: Base-Base interactions energy: -226.945 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.047 local terms energy: -114.145893 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -24.769 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -356.479618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479618 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.371 local terms energy: -105.699850 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -337.033607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.033607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.033607 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -89.276 Base-Backbone interact. energy: 0.784 local terms energy: -101.790391 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -24.713 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -310.216777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.216777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.216777 (E_RNA) where: Base-Base interactions energy: -202.471 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.296 local terms energy: -107.450282 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -17.127 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -313.070680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070680 (E_RNA) where: Base-Base interactions energy: -208.583 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.876 local terms energy: -103.611792 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.342 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -242.076038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.076038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076038 (E_RNA) where: Base-Base interactions energy: -153.479 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.773 local terms energy: -87.824709 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -11.986 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -180.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.184527 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -51.244 Base-Backbone interact. energy: 1.051 local terms energy: -72.376793 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -122.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.092989 (E_RNA) where: Base-Base interactions energy: -50.478 where: short stacking energy: -49.509 Base-Backbone interact. energy: 1.770 local terms energy: -73.384943 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -385.986440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986440 (E_RNA) where: Base-Base interactions energy: -272.884 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.279 local terms energy: -112.822816 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -25.727 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -372.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307080 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.092 local terms energy: -111.000783 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -343.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.785745 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.032 local terms energy: -115.211259 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -355.166897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.166897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.166897 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.728 local terms energy: -111.411785 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -343.788120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.788120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788120 (E_RNA) where: Base-Base interactions energy: -243.534 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.447 local terms energy: -99.806800 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -317.425885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.425885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.425885 (E_RNA) where: Base-Base interactions energy: -219.506 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.622 local terms energy: -97.298097 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -308.165286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.165286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165286 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.003 local terms energy: -95.536555 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -25.552 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -238.422364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.422364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422364 (E_RNA) where: Base-Base interactions energy: -152.896 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.008 local terms energy: -85.518130 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.350 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -185.828919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.828919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.828919 (E_RNA) where: Base-Base interactions energy: -115.872 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.650 local terms energy: -69.307718 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -115.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723517 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.404 local terms energy: -68.233154 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: 0.071 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -385.714348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.714348 (E_RNA) where: Base-Base interactions energy: -267.811 where: short stacking energy: -105.857 Base-Backbone interact. energy: -0.166 local terms energy: -117.737403 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -376.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483834 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.240 local terms energy: -119.318739 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -354.627376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627376 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.680 local terms energy: -110.749677 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -325.268169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.268169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.268169 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -91.626 Base-Backbone interact. energy: -1.206 local terms energy: -105.802497 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -341.009748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.009748 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.126 local terms energy: -103.033552 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -31.530 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -332.342715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.342715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.342715 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -96.860 Base-Backbone interact. energy: 2.525 local terms energy: -101.830248 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -27.513 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -307.147791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.147791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.147791 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.311 local terms energy: -95.435430 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -217.381406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.381406 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -57.249 Base-Backbone interact. energy: -1.337 local terms energy: -87.230470 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -192.876888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.876888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.876888 (E_RNA) where: Base-Base interactions energy: -121.593 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.721 local terms energy: -70.563285 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -7.817 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: 438 Temperature: 1.350000 Total energy: -111.680576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.680576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.680576 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.109 local terms energy: -71.285437 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -383.108797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.108797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.108797 (E_RNA) where: Base-Base interactions energy: -273.447 where: short stacking energy: -108.350 Base-Backbone interact. energy: 0.469 local terms energy: -110.130608 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -358.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.574236 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.661 local terms energy: -113.559129 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -373.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850388 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.134 local terms energy: -117.584923 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -26.588 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: 439 Temperature: 1.050000 Total energy: -353.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144992 (E_RNA) where: Base-Base interactions energy: -248.363 where: short stacking energy: -98.988 Base-Backbone interact. energy: -1.236 local terms energy: -103.546200 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -328.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.382724 (E_RNA) where: Base-Base interactions energy: -221.836 where: short stacking energy: -98.261 Base-Backbone interact. energy: -0.089 local terms energy: -106.458042 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -305.753021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.753021 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.364 local terms energy: -96.998984 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -314.422299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.422299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422299 (E_RNA) where: Base-Base interactions energy: -227.437 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.144 local terms energy: -86.841478 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -22.764 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -190.368806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.368806 (E_RNA) where: Base-Base interactions energy: -120.345 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.361 local terms energy: -69.662886 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -5.546 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -230.060563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.060563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.060563 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.386 local terms energy: -75.374706 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -122.074713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.074713 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -35.061 Base-Backbone interact. energy: 0.256 local terms energy: -69.130659 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -383.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.461605 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.497 local terms energy: -119.650869 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.244 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -351.095789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.095789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.095789 (E_RNA) where: Base-Base interactions energy: -238.612 where: short stacking energy: -104.603 Base-Backbone interact. energy: 0.323 local terms energy: -112.807030 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.998 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -359.717440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.717440 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.489 local terms energy: -111.467475 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -24.983 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: 440 Temperature: 1.050000 Total energy: -353.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.635809 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.698 local terms energy: -109.730011 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -325.097225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097225 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.043 local terms energy: -96.347342 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -322.525074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.525074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.525074 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.121 local terms energy: -113.834973 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -312.994610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.994610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994610 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -80.450 Base-Backbone interact. energy: -1.061 local terms energy: -100.135053 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -203.559811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.559811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559811 (E_RNA) where: Base-Base interactions energy: -116.410 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.221 local terms energy: -86.929177 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -10.767 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -242.911948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.911948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.911948 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.255 local terms energy: -91.322032 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -19.319 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: 440 Temperature: 1.350000 Total energy: -123.597262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.597262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597262 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.464 local terms energy: -77.508081 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -381.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501758 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.596 local terms energy: -113.526914 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.592 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -379.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.981640 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.891 local terms energy: -122.100722 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -30.421 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -361.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555386 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.294 local terms energy: -109.950815 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.130 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -365.631146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.631146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.631146 (E_RNA) where: Base-Base interactions energy: -253.588 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.160 local terms energy: -111.883609 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -27.243 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -334.465030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.465030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.465030 (E_RNA) where: Base-Base interactions energy: -230.270 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.202 local terms energy: -103.993500 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -312.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.422724 (E_RNA) where: Base-Base interactions energy: -220.094 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.142 local terms energy: -92.186533 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -317.255682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255682 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.114 local terms energy: -99.805122 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.670 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -239.929322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929322 (E_RNA) where: Base-Base interactions energy: -143.946 where: short stacking energy: -75.438 Base-Backbone interact. energy: -1.124 local terms energy: -94.859605 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -186.968084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968084 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -70.005 Base-Backbone interact. energy: 0.312 local terms energy: -79.726648 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -8.658 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -122.788348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.788348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.788348 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -34.630 Base-Backbone interact. energy: -0.525 local terms energy: -76.816340 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -388.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924054 (E_RNA) where: Base-Base interactions energy: -273.623 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.473 local terms energy: -114.827889 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -25.199 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -364.610854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610854 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.648 local terms energy: -107.022799 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -360.534636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.534636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.534636 (E_RNA) where: Base-Base interactions energy: -246.069 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.428 local terms energy: -114.037704 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.679 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -364.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.183931 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.379 local terms energy: -105.504002 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -345.618325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.618325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618325 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.108 local terms energy: -110.906238 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -311.049328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.049328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.049328 (E_RNA) where: Base-Base interactions energy: -204.892 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.535 local terms energy: -105.621521 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -25.169 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: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -314.513230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.513230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.513230 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.016 local terms energy: -100.729672 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -252.971775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.971775 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -77.465 Base-Backbone interact. energy: 0.090 local terms energy: -95.983782 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -184.166441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.166441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.166441 (E_RNA) where: Base-Base interactions energy: -104.336 where: short stacking energy: -61.916 Base-Backbone interact. energy: 0.083 local terms energy: -79.913486 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -133.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.949705 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.915 local terms energy: -70.476391 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -381.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.564206 (E_RNA) where: Base-Base interactions energy: -267.831 where: short stacking energy: -107.985 Base-Backbone interact. energy: 0.093 local terms energy: -113.826196 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -367.672442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.672442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.672442 (E_RNA) where: Base-Base interactions energy: -256.788 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.414 local terms energy: -110.471358 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -360.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596296 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -92.819 Base-Backbone interact. energy: -0.356 local terms energy: -108.431864 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -358.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693828 (E_RNA) where: Base-Base interactions energy: -253.450 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.351 local terms energy: -104.893182 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -25.330 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -332.911393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.911393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911393 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.080 local terms energy: -98.259043 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -329.380066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.380066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.380066 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.061 local terms energy: -110.544466 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -27.504 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -300.401193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.401193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.401193 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -91.669 Base-Backbone interact. energy: 3.870 local terms energy: -98.873591 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -263.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.798009 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.231 local terms energy: -100.901233 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -19.508 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -191.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.755922 (E_RNA) where: Base-Base interactions energy: -107.469 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.234 local terms energy: -84.052782 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -112.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.128975 (E_RNA) where: Base-Base interactions energy: -43.813 where: short stacking energy: -32.995 Base-Backbone interact. energy: 1.127 local terms energy: -69.442495 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -369.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764717 (E_RNA) where: Base-Base interactions energy: -265.090 where: short stacking energy: -95.555 Base-Backbone interact. energy: 1.105 local terms energy: -105.779326 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -374.047088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.047088 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.200 local terms energy: -118.467516 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -369.044694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044694 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -105.914 Base-Backbone interact. energy: -1.193 local terms energy: -115.532515 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -27.440 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -351.571451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.571451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571451 (E_RNA) where: Base-Base interactions energy: -245.337 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.815 local terms energy: -105.419589 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -26.610 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -327.032141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.032141 (E_RNA) where: Base-Base interactions energy: -236.495 where: short stacking energy: -104.644 Base-Backbone interact. energy: 1.418 local terms energy: -91.954812 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -333.334681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.334681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334681 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -98.247 Base-Backbone interact. energy: -1.353 local terms energy: -94.509088 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -315.408231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.408231 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.328 local terms energy: -103.295468 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -253.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.831621 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -76.679 Base-Backbone interact. energy: 0.114 local terms energy: -102.021536 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -172.812701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.812701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.812701 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.352 local terms energy: -79.193647 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -3.816 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -117.331386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331386 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -30.890 Base-Backbone interact. energy: 0.896 local terms energy: -79.740522 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -1.801 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -367.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088985 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.547 local terms energy: -116.076343 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -369.908919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.908919 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.574 local terms energy: -117.216841 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -27.825 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -371.201037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.201037 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.165 local terms energy: -119.012200 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -28.541 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -338.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.374320 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.194 local terms energy: -110.825335 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -343.471683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.471683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471683 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -85.643 Base-Backbone interact. energy: -1.422 local terms energy: -110.368089 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -23.283 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -325.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.971667 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.624 local terms energy: -107.976158 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -284.536225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.536225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.536225 (E_RNA) where: Base-Base interactions energy: -188.488 where: short stacking energy: -75.981 Base-Backbone interact. energy: -1.074 local terms energy: -94.974017 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -233.370323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.370323 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.176 local terms energy: -93.600400 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -192.180480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.180480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.180480 (E_RNA) where: Base-Base interactions energy: -109.878 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.052 local terms energy: -82.250895 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -15.700 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779023 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -50.101 Base-Backbone interact. energy: 1.362 local terms energy: -72.737927 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -372.534375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534375 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.394 local terms energy: -108.061583 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -370.218543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218543 (E_RNA) where: Base-Base interactions energy: -259.980 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.297 local terms energy: -109.941613 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -27.135 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -372.094571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.094571 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.927 local terms energy: -117.805783 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.561 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -332.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.232177 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.108 local terms energy: -109.932535 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -28.585 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -357.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.632836 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -84.049 Base-Backbone interact. energy: -0.712 local terms energy: -114.562528 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -313.742160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742160 (E_RNA) where: Base-Base interactions energy: -221.274 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.147 local terms energy: -92.321320 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -284.042099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.042099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.042099 (E_RNA) where: Base-Base interactions energy: -187.383 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.198 local terms energy: -96.460558 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -241.632524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.632524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.632524 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -71.371 Base-Backbone interact. energy: 2.573 local terms energy: -90.731815 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -175.742004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.742004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.742004 (E_RNA) where: Base-Base interactions energy: -99.098 where: short stacking energy: -53.665 Base-Backbone interact. energy: 0.539 local terms energy: -77.182991 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -121.663282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.663282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.663282 (E_RNA) where: Base-Base interactions energy: -44.315 where: short stacking energy: -42.261 Base-Backbone interact. energy: -1.151 local terms energy: -76.196500 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -7.154 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -368.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347710 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.185 local terms energy: -112.482262 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -26.514 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -377.436861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436861 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.445 local terms energy: -117.407770 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -359.513334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.513334 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.689 local terms energy: -112.547410 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -357.067134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.067134 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.219 local terms energy: -114.621790 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.464 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -333.930272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.930272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930272 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -103.433 Base-Backbone interact. energy: -0.093 local terms energy: -98.547043 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -321.468825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.468825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.468825 (E_RNA) where: Base-Base interactions energy: -220.891 where: short stacking energy: -88.778 Base-Backbone interact. energy: 0.764 local terms energy: -101.341575 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -24.780 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -309.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.742227 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.492 local terms energy: -103.384441 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.809 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -253.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.402607 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.190 local terms energy: -98.603534 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -164.298357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.298357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.298357 (E_RNA) where: Base-Base interactions energy: -86.282 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.312 local terms energy: -77.703384 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -5.337 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: 447 Temperature: 1.350000 Total energy: -114.723276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.723276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.723276 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.267 local terms energy: -72.043698 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -388.264031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.264031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264031 (E_RNA) where: Base-Base interactions energy: -275.711 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.658 local terms energy: -111.895505 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -366.049205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.049205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.049205 (E_RNA) where: Base-Base interactions energy: -251.035 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.226 local terms energy: -114.788577 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -359.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088281 (E_RNA) where: Base-Base interactions energy: -253.851 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.287 local terms energy: -104.949459 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -346.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.820783 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.582 local terms energy: -115.906043 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -323.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.986229 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -86.525 Base-Backbone interact. energy: -0.171 local terms energy: -119.147320 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -324.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.727127 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -92.727 Base-Backbone interact. energy: 0.450 local terms energy: -108.287843 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -305.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.203481 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.508 local terms energy: -82.203563 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -239.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879645 (E_RNA) where: Base-Base interactions energy: -147.076 where: short stacking energy: -71.109 Base-Backbone interact. energy: -0.080 local terms energy: -92.723749 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -118.086970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.086970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.086970 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.464 local terms energy: -70.909627 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -185.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.649798 (E_RNA) where: Base-Base interactions energy: -107.222 where: short stacking energy: -47.243 Base-Backbone interact. energy: 0.203 local terms energy: -78.630708 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -4.640 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -388.525190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.525190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.525190 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.156 local terms energy: -115.617958 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -367.489646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.489646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489646 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.817 local terms energy: -111.617326 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -365.454743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.454743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.454743 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.347 local terms energy: -109.113356 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -344.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923474 (E_RNA) where: Base-Base interactions energy: -245.880 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.408 local terms energy: -98.635464 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -26.785 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -303.147377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.147377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.147377 (E_RNA) where: Base-Base interactions energy: -204.113 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.467 local terms energy: -98.567276 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -311.149035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.149035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.149035 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.763 local terms energy: -97.004731 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -316.913237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.913237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.913237 (E_RNA) where: Base-Base interactions energy: -221.492 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.618 local terms energy: -94.803141 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -250.864225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.864225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.864225 (E_RNA) where: Base-Base interactions energy: -160.309 where: short stacking energy: -79.891 Base-Backbone interact. energy: 4.157 local terms energy: -94.712453 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -129.309264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.309264 (E_RNA) where: Base-Base interactions energy: -56.135 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.202 local terms energy: -72.972202 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -185.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343394 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -67.086 Base-Backbone interact. energy: 0.009 local terms energy: -70.150750 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -9.774 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -377.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630199 (E_RNA) where: Base-Base interactions energy: -262.689 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.866 local terms energy: -114.075624 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -15.413 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -377.468929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.468929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.468929 (E_RNA) where: Base-Base interactions energy: -264.988 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.178 local terms energy: -112.302803 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -360.049618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.049618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.049618 (E_RNA) where: Base-Base interactions energy: -250.952 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.095 local terms energy: -109.002931 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -360.669027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.669027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.669027 (E_RNA) where: Base-Base interactions energy: -244.293 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.231 local terms energy: -116.145244 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -318.505302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.505302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505302 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.683 local terms energy: -94.126280 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -313.975102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975102 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.099 local terms energy: -99.675281 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -322.238117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.238117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.238117 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.588 local terms energy: -94.539033 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -251.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.200551 (E_RNA) where: Base-Base interactions energy: -156.693 where: short stacking energy: -80.290 Base-Backbone interact. energy: 0.600 local terms energy: -95.107732 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -189.217486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.217486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.217486 (E_RNA) where: Base-Base interactions energy: -120.135 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.050 local terms energy: -69.032218 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -111.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.597156 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -16.997 Base-Backbone interact. energy: -0.237 local terms energy: -67.084540 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -372.186535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.186535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.186535 (E_RNA) where: Base-Base interactions energy: -256.855 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.572 local terms energy: -114.759808 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -379.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641539 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.931 local terms energy: -119.401316 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -364.375800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.375800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375800 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.519 local terms energy: -115.520122 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -351.437628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.437628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.437628 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.396 local terms energy: -103.907775 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -322.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.098249 (E_RNA) where: Base-Base interactions energy: -221.352 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.932 local terms energy: -99.814021 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -340.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651799 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.824 local terms energy: -100.960228 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.894 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -314.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.357202 (E_RNA) where: Base-Base interactions energy: -200.885 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.362 local terms energy: -113.110447 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -215.093744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.093744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.093744 (E_RNA) where: Base-Base interactions energy: -134.841 where: short stacking energy: -55.644 Base-Backbone interact. energy: -0.609 local terms energy: -79.643716 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -247.909453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.909453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.909453 (E_RNA) where: Base-Base interactions energy: -152.445 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.086 local terms energy: -95.377762 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -18.494 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -114.109214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.109214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.109214 (E_RNA) where: Base-Base interactions energy: -45.028 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.171 local terms energy: -68.910472 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -0.572 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -375.512777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.512777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512777 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.396 local terms energy: -116.697300 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -375.418901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.418901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.418901 (E_RNA) where: Base-Base interactions energy: -267.211 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.484 local terms energy: -107.724454 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -348.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.802037 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.940 local terms energy: -106.391972 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -25.667 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: 452 Temperature: 1.050000 Total energy: -346.591056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.591056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591056 (E_RNA) where: Base-Base interactions energy: -242.949 where: short stacking energy: -98.422 Base-Backbone interact. energy: -0.744 local terms energy: -102.897315 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -340.638643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638643 (E_RNA) where: Base-Base interactions energy: -235.684 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.653 local terms energy: -104.301745 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -309.760426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760426 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.163 local terms energy: -98.180308 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -309.513507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.513507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.513507 (E_RNA) where: Base-Base interactions energy: -201.857 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.298 local terms energy: -107.358618 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -206.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840611 (E_RNA) where: Base-Base interactions energy: -136.455 where: short stacking energy: -46.309 Base-Backbone interact. energy: 1.539 local terms energy: -71.925008 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -225.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.737363 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.145 local terms energy: -82.249318 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -118.497640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.497640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.497640 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.151 local terms energy: -68.545059 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -373.383718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.383718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.383718 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.351 local terms energy: -111.592386 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -21.055 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -383.657994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.657994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.657994 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.372 local terms energy: -116.593221 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -347.477947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.477947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.477947 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -94.000 Base-Backbone interact. energy: -1.261 local terms energy: -103.713600 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -356.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.551515 (E_RNA) where: Base-Base interactions energy: -241.772 where: short stacking energy: -90.689 Base-Backbone interact. energy: -0.015 local terms energy: -114.763855 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -343.824807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824807 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.803 local terms energy: -101.851738 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -315.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.646061 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.198 local terms energy: -91.623537 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -315.330448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.330448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.330448 (E_RNA) where: Base-Base interactions energy: -222.769 where: short stacking energy: -90.529 Base-Backbone interact. energy: -1.566 local terms energy: -90.995295 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -192.642320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.642320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.642320 (E_RNA) where: Base-Base interactions energy: -112.157 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.063 local terms energy: -80.422129 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -214.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.677943 (E_RNA) where: Base-Base interactions energy: -127.011 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.904 local terms energy: -86.763159 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -15.677 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: 453 Temperature: 1.350000 Total energy: -122.791574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.791574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.791574 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.134 local terms energy: -70.325528 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -9.675 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -391.925410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.925410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925410 (E_RNA) where: Base-Base interactions energy: -286.889 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.456 local terms energy: -104.580686 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -373.593127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.593127 (E_RNA) where: Base-Base interactions energy: -252.625 where: short stacking energy: -94.510 Base-Backbone interact. energy: -1.230 local terms energy: -119.738150 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -364.844321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.844321 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -98.510 Base-Backbone interact. energy: -0.476 local terms energy: -105.823180 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -338.847484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847484 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.422 local terms energy: -106.304521 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -23.887 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -334.785425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.785425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.785425 (E_RNA) where: Base-Base interactions energy: -236.145 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.024 local terms energy: -98.616278 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -320.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.573381 (E_RNA) where: Base-Base interactions energy: -217.009 where: short stacking energy: -88.816 Base-Backbone interact. energy: 0.118 local terms energy: -103.681848 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -18.544 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -327.106455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106455 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.127 local terms energy: -100.529915 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -237.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640205 (E_RNA) where: Base-Base interactions energy: -149.841 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.533 local terms energy: -87.265976 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -234.489378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.489378 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.260 local terms energy: -81.779773 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -121.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.450472 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -43.591 Base-Backbone interact. energy: -1.670 local terms energy: -71.365688 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -392.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.768944 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -108.494 Base-Backbone interact. energy: -0.128 local terms energy: -116.404349 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -373.716901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716901 (E_RNA) where: Base-Base interactions energy: -258.470 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.777 local terms energy: -114.469406 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -361.048751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.048751 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.257 local terms energy: -111.518477 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -347.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.560624 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.254 local terms energy: -108.045243 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -352.687872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687872 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.408 local terms energy: -105.237628 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -26.799 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -321.325542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.325542 (E_RNA) where: Base-Base interactions energy: -219.053 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.004 local terms energy: -102.268336 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -22.875 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -276.248805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.248805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.248805 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -72.574 Base-Backbone interact. energy: 0.350 local terms energy: -85.442918 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -248.597231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.597231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.597231 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -69.128 Base-Backbone interact. energy: 0.053 local terms energy: -102.191884 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -13.996 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -191.535595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.535595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.535595 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.398 local terms energy: -65.273394 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -5.945 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: 455 Temperature: 1.350000 Total energy: -108.763473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.763473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.763473 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -39.351 Base-Backbone interact. energy: 3.733 local terms energy: -67.238015 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -7.809 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -374.953060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953060 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -103.739 Base-Backbone interact. energy: 1.302 local terms energy: -110.584234 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -378.161749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.161749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.161749 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.515 local terms energy: -112.140223 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -357.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.830760 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.165 local terms energy: -110.988308 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -341.769269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769269 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.008 local terms energy: -104.185425 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -328.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026214 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.281 local terms energy: -109.310447 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -25.881 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -329.537354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.537354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537354 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.797 local terms energy: -101.007113 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.490 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -291.294170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.294170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.294170 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.392 local terms energy: -78.897925 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -253.549673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.549673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.549673 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.669 local terms energy: -92.482440 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -156.176555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.176555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.176555 (E_RNA) where: Base-Base interactions energy: -100.523 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.715 local terms energy: -54.938974 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: 0.219 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -116.175222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175222 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.370 local terms energy: -73.262924 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -6.817 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -375.259778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.259778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.259778 (E_RNA) where: Base-Base interactions energy: -268.717 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.647 local terms energy: -105.896485 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -372.986175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986175 (E_RNA) where: Base-Base interactions energy: -259.013 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.387 local terms energy: -113.585915 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -371.670706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.670706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.670706 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.225 local terms energy: -118.068020 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -31.630 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -348.592664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592664 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -103.978 Base-Backbone interact. energy: 1.355 local terms energy: -112.091292 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -30.043 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -326.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.050246 (E_RNA) where: Base-Base interactions energy: -226.351 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.612 local terms energy: -99.087110 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -15.405 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -333.663334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.663334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.663334 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.175 local terms energy: -93.696344 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -25.999 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -313.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.340106 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.193 local terms energy: -110.508802 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -254.213376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.213376 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.058 local terms energy: -93.108357 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -21.532 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: 457 Temperature: 1.300000 Total energy: -141.178869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.178869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.178869 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.682 local terms energy: -75.436133 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -127.717931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.717931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.717931 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.915 local terms energy: -68.333912 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -3.443 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -383.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173019 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.269 local terms energy: -117.626924 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -25.922 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -367.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139962 (E_RNA) where: Base-Base interactions energy: -251.278 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.597 local terms energy: -115.265778 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -367.664009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.664009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.664009 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -98.596 Base-Backbone interact. energy: 0.409 local terms energy: -110.564673 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -338.161311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161311 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.363 local terms energy: -99.215050 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -343.207095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.207095 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -89.391 Base-Backbone interact. energy: -1.790 local terms energy: -107.120345 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -309.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710679 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -91.125 Base-Backbone interact. energy: 0.535 local terms energy: -104.473420 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -22.465 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -270.165457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.165457 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.665 local terms energy: -92.108088 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -301.064781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064781 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.346 local terms energy: -89.341703 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -108.688586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688586 (E_RNA) where: Base-Base interactions energy: -36.267 where: short stacking energy: -27.425 Base-Backbone interact. energy: 0.333 local terms energy: -72.754235 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -119.288703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288703 (E_RNA) where: Base-Base interactions energy: -45.087 where: short stacking energy: -42.956 Base-Backbone interact. energy: 0.803 local terms energy: -75.004240 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -0.326 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -377.970521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970521 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.775 local terms energy: -115.701100 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -364.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.142803 (E_RNA) where: Base-Base interactions energy: -256.950 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.190 local terms energy: -107.002294 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -28.092 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -377.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465169 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.529 local terms energy: -110.339015 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -30.207 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: 459 Temperature: 1.050000 Total energy: -337.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.185187 (E_RNA) where: Base-Base interactions energy: -234.075 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.681 local terms energy: -102.429494 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -347.444573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.444573 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.611 local terms energy: -110.355773 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -262.712975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.712975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712975 (E_RNA) where: Base-Base interactions energy: -160.741 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.602 local terms energy: -101.369631 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -294.970052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.970052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.970052 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.220 local terms energy: -99.301991 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -293.958244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.958244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.958244 (E_RNA) where: Base-Base interactions energy: -192.138 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.163 local terms energy: -101.657781 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -131.058542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.058542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.058542 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -34.180 Base-Backbone interact. energy: 2.466 local terms energy: -66.685308 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -114.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817338 (E_RNA) where: Base-Base interactions energy: -47.466 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.260 local terms energy: -67.091633 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -374.148039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148039 (E_RNA) where: Base-Base interactions energy: -261.616 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.414 local terms energy: -112.118267 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -26.049 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -373.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049208 (E_RNA) where: Base-Base interactions energy: -259.687 where: short stacking energy: -98.313 Base-Backbone interact. energy: -1.716 local terms energy: -111.646093 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -25.247 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -364.194382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.194382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.194382 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.314 local terms energy: -118.434336 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -351.823086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.823086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.823086 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.379 local terms energy: -109.532717 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -338.172335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172335 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -102.372 Base-Backbone interact. energy: 1.696 local terms energy: -100.598664 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.120 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: 460 Temperature: 1.150000 Total energy: -275.823317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.823317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.823317 (E_RNA) where: Base-Base interactions energy: -169.533 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.383 local terms energy: -105.907212 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -23.468 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -305.072930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.072930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.072930 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.148 local terms energy: -96.615647 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -299.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.035263 (E_RNA) where: Base-Base interactions energy: -207.837 where: short stacking energy: -83.744 Base-Backbone interact. energy: 0.305 local terms energy: -91.503603 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -118.850725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.850725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.850725 (E_RNA) where: Base-Base interactions energy: -54.948 where: short stacking energy: -53.369 Base-Backbone interact. energy: 1.196 local terms energy: -65.098732 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -8.106 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -131.167893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.167893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.167893 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -40.218 Base-Backbone interact. energy: -1.315 local terms energy: -74.665380 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -4.768 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -373.539716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.539716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539716 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.027 local terms energy: -122.126201 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -364.127512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.127512 (E_RNA) where: Base-Base interactions energy: -253.520 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.771 local terms energy: -109.837285 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -350.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924246 (E_RNA) where: Base-Base interactions energy: -241.143 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.079 local terms energy: -109.702630 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -23.084 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -352.098224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.098224 (E_RNA) where: Base-Base interactions energy: -250.218 where: short stacking energy: -101.643 Base-Backbone interact. energy: -0.120 local terms energy: -101.760253 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -27.787 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -342.032728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.032728 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.081 local terms energy: -96.547428 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -314.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.358002 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -92.617 Base-Backbone interact. energy: -1.689 local terms energy: -111.551411 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.455 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -270.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.165671 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.532 local terms energy: -95.472120 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -121.400106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.400106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.400106 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.150 local terms energy: -78.427336 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -290.860480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.860480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.860480 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.902 local terms energy: -102.127063 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -109.333716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.333716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.333716 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -36.008 Base-Backbone interact. energy: 0.353 local terms energy: -72.155190 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -380.037467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037467 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.404 local terms energy: -113.453183 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -28.048 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -367.134796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.134796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.134796 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -99.230 Base-Backbone interact. energy: 0.145 local terms energy: -111.664073 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.625 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -368.647033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.647033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.647033 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.211 local terms energy: -110.882964 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -345.744162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.744162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.744162 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.386 local terms energy: -105.589117 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -344.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057304 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -99.309 Base-Backbone interact. energy: -1.061 local terms energy: -95.348232 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -8.213 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -303.721051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.721051 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.178 local terms energy: -91.430712 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -258.060200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.060200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.060200 (E_RNA) where: Base-Base interactions energy: -165.318 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.406 local terms energy: -92.335984 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -133.835610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.835610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.835610 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.303 local terms energy: -78.376790 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -307.150715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.150715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.150715 (E_RNA) where: Base-Base interactions energy: -208.037 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.885 local terms energy: -98.227871 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -145.790655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.790655 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.320 local terms energy: -80.494241 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -369.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.562008 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.330 local terms energy: -110.500666 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -369.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441023 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.431 local terms energy: -120.425401 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -31.080 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -357.139493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139493 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.821 local terms energy: -107.017856 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -27.482 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -358.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689180 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -110.045 Base-Backbone interact. energy: 0.111 local terms energy: -98.297004 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -341.702331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.702331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.702331 (E_RNA) where: Base-Base interactions energy: -229.562 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.155 local terms energy: -111.984974 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -270.986615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.986615 (E_RNA) where: Base-Base interactions energy: -174.235 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.259 local terms energy: -96.492785 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -282.532227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532227 (E_RNA) where: Base-Base interactions energy: -189.690 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.963 local terms energy: -91.878725 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -326.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.827040 (E_RNA) where: Base-Base interactions energy: -220.502 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.241 local terms energy: -106.083490 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -27.192 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -174.488472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.488472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.488472 (E_RNA) where: Base-Base interactions energy: -96.952 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.645 local terms energy: -76.891511 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -135.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.342179 (E_RNA) where: Base-Base interactions energy: -61.251 where: short stacking energy: -39.176 Base-Backbone interact. energy: -0.244 local terms energy: -73.846958 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -3.986 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: 464 Temperature: 0.900000 Total energy: -377.366599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.366599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.366599 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -102.273 Base-Backbone interact. energy: -1.564 local terms energy: -114.232400 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -25.709 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -377.106627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106627 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -105.614 Base-Backbone interact. energy: -3.480 local terms energy: -118.428648 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -364.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.281112 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.516 local terms energy: -115.915010 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -361.110882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.110882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.110882 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.367 local terms energy: -102.350580 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -27.359 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -342.782943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.782943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782943 (E_RNA) where: Base-Base interactions energy: -231.460 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.721 local terms energy: -110.601801 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -26.515 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: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -274.474942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.474942 (E_RNA) where: Base-Base interactions energy: -175.003 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.130 local terms energy: -99.341269 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -315.327234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.327234 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.134 local terms energy: -89.445847 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -292.223783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.223783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.223783 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.049 local terms energy: -102.559739 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -21.981 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -117.282790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.282790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.282790 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.758 local terms energy: -64.617301 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: 0.253 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.995502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.995502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.995502 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.389 local terms energy: -61.001270 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 1.139 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -364.923767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923767 (E_RNA) where: Base-Base interactions energy: -250.727 where: short stacking energy: -90.206 Base-Backbone interact. energy: 0.905 local terms energy: -115.100870 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -366.694223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694223 (E_RNA) where: Base-Base interactions energy: -243.240 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.151 local terms energy: -123.303142 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -29.792 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -352.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036400 (E_RNA) where: Base-Base interactions energy: -244.291 where: short stacking energy: -90.835 Base-Backbone interact. energy: 0.321 local terms energy: -108.066259 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -352.627353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.627353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.627353 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -97.557 Base-Backbone interact. energy: -0.472 local terms energy: -101.681839 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -343.741872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.741872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.741872 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.697 local terms energy: -101.933703 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -318.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978422 (E_RNA) where: Base-Base interactions energy: -226.637 where: short stacking energy: -88.638 Base-Backbone interact. energy: 0.837 local terms energy: -93.178906 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -21.815 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: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -275.337154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.337154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337154 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.532 local terms energy: -92.697186 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -15.847 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -270.227467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227467 (E_RNA) where: Base-Base interactions energy: -183.758 where: short stacking energy: -81.381 Base-Backbone interact. energy: 0.238 local terms energy: -86.707220 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -132.311773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.311773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.311773 (E_RNA) where: Base-Base interactions energy: -50.539 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.655 local terms energy: -81.118316 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -106.620552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.620552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.620552 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.280 local terms energy: -66.120310 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -373.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056969 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -98.859 Base-Backbone interact. energy: 0.228 local terms energy: -113.119883 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -374.354017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.354017 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.647 local terms energy: -116.464067 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -368.360792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.360792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.360792 (E_RNA) where: Base-Base interactions energy: -257.290 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.598 local terms energy: -110.473143 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -353.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.411225 (E_RNA) where: Base-Base interactions energy: -242.530 where: short stacking energy: -95.004 Base-Backbone interact. energy: 0.598 local terms energy: -111.478811 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -23.279 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -330.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702160 (E_RNA) where: Base-Base interactions energy: -235.974 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.690 local terms energy: -94.038307 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -22.799 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -311.984969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.984969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.984969 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -90.860 Base-Backbone interact. energy: 1.401 local terms energy: -105.112424 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -25.765 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -271.785053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.785053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.785053 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -95.034 Base-Backbone interact. energy: -1.498 local terms energy: -91.626304 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -23.522 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -250.477652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.477652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477652 (E_RNA) where: Base-Base interactions energy: -168.481 where: short stacking energy: -68.881 Base-Backbone interact. energy: 1.093 local terms energy: -83.089182 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -9.349 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: 466 Temperature: 1.300000 Total energy: -117.552075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.552075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.552075 (E_RNA) where: Base-Base interactions energy: -43.685 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.691 local terms energy: -73.175661 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -118.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.756518 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -36.547 Base-Backbone interact. energy: -0.193 local terms energy: -68.195812 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -373.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108833 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.458 local terms energy: -108.972331 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -368.852852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.852852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852852 (E_RNA) where: Base-Base interactions energy: -252.248 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.342 local terms energy: -116.263260 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -357.162722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.162722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.162722 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.107 local terms energy: -110.398824 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -342.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.107769 (E_RNA) where: Base-Base interactions energy: -234.860 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.016 local terms energy: -107.232148 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -25.752 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -345.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480618 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.538 local terms energy: -111.496676 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.740 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -275.285649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.285649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.285649 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.319 local terms energy: -94.786153 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.863 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -311.143086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.143086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143086 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.161 local terms energy: -93.083976 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -238.178143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.178143 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.218 local terms energy: -80.740767 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -17.315 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -131.477866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.477866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.477866 (E_RNA) where: Base-Base interactions energy: -60.249 where: short stacking energy: -43.820 Base-Backbone interact. energy: -0.388 local terms energy: -70.840697 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -111.038948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.038948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.038948 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -39.484 Base-Backbone interact. energy: -0.080 local terms energy: -69.707094 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -372.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.672818 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.406 local terms energy: -113.064269 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -362.617559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.617559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.617559 (E_RNA) where: Base-Base interactions energy: -248.633 where: short stacking energy: -99.300 Base-Backbone interact. energy: -0.507 local terms energy: -113.477184 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -351.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946491 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.990 local terms energy: -106.505954 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -26.598 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -350.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.463169 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.882 local terms energy: -112.313620 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -26.424 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -345.311411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.311411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.311411 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -100.230 Base-Backbone interact. energy: 1.004 local terms energy: -97.706350 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -270.734688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.734688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734688 (E_RNA) where: Base-Base interactions energy: -175.744 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.379 local terms energy: -94.612039 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -294.166047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166047 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.318 local terms energy: -93.492427 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -289.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.141565 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.062 local terms energy: -92.302312 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -17.658 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -114.419198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419198 (E_RNA) where: Base-Base interactions energy: -36.409 where: short stacking energy: -36.142 Base-Backbone interact. energy: -0.040 local terms energy: -77.969966 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -151.649704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.649704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.649704 (E_RNA) where: Base-Base interactions energy: -84.259 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.154 local terms energy: -67.236662 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -372.858932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.858932 (E_RNA) where: Base-Base interactions energy: -260.614 where: short stacking energy: -92.621 Base-Backbone interact. energy: -1.674 local terms energy: -110.571040 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -361.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398834 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -104.376 Base-Backbone interact. energy: -0.272 local terms energy: -118.934652 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -362.060495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060495 (E_RNA) where: Base-Base interactions energy: -254.235 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.721 local terms energy: -107.104135 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -349.444328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.444328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.444328 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.847 local terms energy: -108.502574 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -23.013 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -346.042372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.042372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.042372 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.265 local terms energy: -99.988185 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -10.424 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -307.432236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.432236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.432236 (E_RNA) where: Base-Base interactions energy: -208.892 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.321 local terms energy: -98.218593 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -21.767 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -247.473747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.473747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473747 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -64.003 Base-Backbone interact. energy: 0.148 local terms energy: -90.959197 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -17.957 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -320.104753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.104753 (E_RNA) where: Base-Base interactions energy: -210.315 where: short stacking energy: -97.788 Base-Backbone interact. energy: -1.079 local terms energy: -108.711438 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -133.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.767364 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -51.871 Base-Backbone interact. energy: -0.149 local terms energy: -68.713652 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -156.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.440533 (E_RNA) where: Base-Base interactions energy: -83.257 where: short stacking energy: -47.776 Base-Backbone interact. energy: 0.032 local terms energy: -73.215546 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -360.945032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.945032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.945032 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -101.407 Base-Backbone interact. energy: -0.253 local terms energy: -108.316660 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -366.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.419484 (E_RNA) where: Base-Base interactions energy: -248.414 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.326 local terms energy: -117.679469 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -361.460829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.460829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.460829 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.679 local terms energy: -104.764981 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -360.410436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.410436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.410436 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.780 local terms energy: -107.070733 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -340.511665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.511665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.511665 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.305 local terms energy: -108.413492 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -311.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342705 (E_RNA) where: Base-Base interactions energy: -210.521 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.667 local terms energy: -100.154909 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -308.555262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.555262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.555262 (E_RNA) where: Base-Base interactions energy: -210.742 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.278 local terms energy: -97.535467 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -253.543875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.543875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.543875 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.026 local terms energy: -91.784275 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -147.525319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.525319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.525319 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -38.606 Base-Backbone interact. energy: 0.163 local terms energy: -78.309516 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -125.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.296146 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.178 local terms energy: -75.363987 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -15.794 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -368.250582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250582 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.005 local terms energy: -117.522668 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -24.323 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -367.849258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.849258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849258 (E_RNA) where: Base-Base interactions energy: -249.817 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.787 local terms energy: -117.244759 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -362.690011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.690011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.690011 (E_RNA) where: Base-Base interactions energy: -255.447 where: short stacking energy: -94.873 Base-Backbone interact. energy: 0.025 local terms energy: -107.268326 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -345.094712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.094712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.094712 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.119 local terms energy: -115.190265 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -333.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091162 (E_RNA) where: Base-Base interactions energy: -235.254 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.340 local terms energy: -97.496610 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -313.160595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.160595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.160595 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -95.845 Base-Backbone interact. energy: -1.305 local terms energy: -95.455484 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -309.919741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.919741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.919741 (E_RNA) where: Base-Base interactions energy: -218.185 where: short stacking energy: -86.362 Base-Backbone interact. energy: -0.905 local terms energy: -90.829539 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -264.755728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.755728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.755728 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.513 local terms energy: -92.343366 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -117.561601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.561601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.561601 (E_RNA) where: Base-Base interactions energy: -41.094 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.220 local terms energy: -76.247287 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -117.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.092164 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -42.097 Base-Backbone interact. energy: -0.231 local terms energy: -72.087827 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -376.301984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.301984 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.276 local terms energy: -114.891695 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -363.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.798058 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.428 local terms energy: -110.108778 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -356.570964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.570964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570964 (E_RNA) where: Base-Base interactions energy: -241.494 where: short stacking energy: -94.178 Base-Backbone interact. energy: -0.893 local terms energy: -114.184198 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -353.074361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074361 (E_RNA) where: Base-Base interactions energy: -246.635 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.108 local terms energy: -106.331579 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -21.133 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -331.278057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278057 (E_RNA) where: Base-Base interactions energy: -225.584 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.284 local terms energy: -105.410385 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -24.524 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -301.080812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080812 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.234 local terms energy: -99.700109 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -23.137 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -257.065740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.065740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.065740 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.367 local terms energy: -89.726272 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -311.079412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.079412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.079412 (E_RNA) where: Base-Base interactions energy: -210.897 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.109 local terms energy: -100.074341 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -132.999602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.999602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.999602 (E_RNA) where: Base-Base interactions energy: -65.599 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.382 local terms energy: -67.017713 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -3.568 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -111.678997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678997 (E_RNA) where: Base-Base interactions energy: -35.907 where: short stacking energy: -35.907 Base-Backbone interact. energy: 0.828 local terms energy: -76.599515 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -375.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.860919 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.784 local terms energy: -122.117635 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -367.254017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.254017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.254017 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.657 local terms energy: -114.789277 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -25.533 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -353.256249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.256249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.256249 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.218 local terms energy: -101.342067 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -347.596542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.596542 (E_RNA) where: Base-Base interactions energy: -245.810 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.179 local terms energy: -101.607519 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -27.681 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -351.042476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.042476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042476 (E_RNA) where: Base-Base interactions energy: -247.942 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.770 local terms energy: -102.330922 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -316.052788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.052788 (E_RNA) where: Base-Base interactions energy: -222.428 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.155 local terms energy: -93.470094 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -24.927 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -262.131941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.131941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.131941 (E_RNA) where: Base-Base interactions energy: -161.464 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.047 local terms energy: -100.620895 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -313.903673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.903673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903673 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.936 local terms energy: -105.929021 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -135.895572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.895572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.895572 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -42.873 Base-Backbone interact. energy: 2.088 local terms energy: -71.466840 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -6.864 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -107.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581107 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.284 local terms energy: -70.630678 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: 2.970 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -376.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417105 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.212 local terms energy: -114.759470 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -24.989 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -367.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189422 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.412 local terms energy: -109.078848 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -370.320171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.320171 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.182 local terms energy: -109.175629 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -333.071120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.071120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071120 (E_RNA) where: Base-Base interactions energy: -236.510 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.063 local terms energy: -96.497391 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -337.487425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.487425 (E_RNA) where: Base-Base interactions energy: -227.487 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.130 local terms energy: -109.869956 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -341.839596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.839596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.839596 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.267 local terms energy: -97.211519 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.799 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: 474 Temperature: 1.200000 Total energy: -319.036309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.036309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.036309 (E_RNA) where: Base-Base interactions energy: -208.662 where: short stacking energy: -93.878 Base-Backbone interact. energy: 0.528 local terms energy: -110.902678 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.018 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -265.889930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.889930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.889930 (E_RNA) where: Base-Base interactions energy: -171.354 where: short stacking energy: -82.507 Base-Backbone interact. energy: -1.023 local terms energy: -93.512152 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -127.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.964876 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.092 local terms energy: -77.316910 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -12.384 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -143.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.840403 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -45.354 Base-Backbone interact. energy: 3.371 local terms energy: -74.148748 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -370.637412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.637412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637412 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.308 local terms energy: -116.586867 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -364.873207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873207 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -100.485 Base-Backbone interact. energy: 1.030 local terms energy: -112.127093 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -357.178393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.178393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.178393 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -93.950 Base-Backbone interact. energy: 0.898 local terms energy: -108.844842 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -22.385 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -349.806398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.806398 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.320 local terms energy: -107.807371 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -320.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361226 (E_RNA) where: Base-Base interactions energy: -226.616 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.353 local terms energy: -93.392899 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -15.716 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -327.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.523718 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.106 local terms energy: -104.400991 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.309 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -339.763399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.763399 (E_RNA) where: Base-Base interactions energy: -236.076 where: short stacking energy: -91.441 Base-Backbone interact. energy: 0.997 local terms energy: -104.684364 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -216.115573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.115573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.115573 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -56.192 Base-Backbone interact. energy: 1.057 local terms energy: -92.354509 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -129.779351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.779351 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.225 local terms energy: -76.724320 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -115.558081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.558081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.558081 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.483 local terms energy: -76.672271 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -375.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.035317 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.724 local terms energy: -115.988286 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.806 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -371.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.253908 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -100.049 Base-Backbone interact. energy: -1.577 local terms energy: -115.113218 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -356.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.692369 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.157 local terms energy: -102.709788 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -347.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113822 (E_RNA) where: Base-Base interactions energy: -234.198 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.972 local terms energy: -111.943786 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -30.498 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -335.019373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.019373 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -98.045 Base-Backbone interact. energy: 0.131 local terms energy: -104.509544 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -314.873996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.873996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.873996 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.211 local terms energy: -100.899754 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -17.363 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -306.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.155840 (E_RNA) where: Base-Base interactions energy: -201.447 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.118 local terms energy: -104.590465 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -30.383 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -244.405222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.405222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.405222 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -76.630 Base-Backbone interact. energy: 0.646 local terms energy: -83.579870 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -126.764352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.764352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.764352 (E_RNA) where: Base-Base interactions energy: -54.280 where: short stacking energy: -37.873 Base-Backbone interact. energy: 0.080 local terms energy: -72.564420 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -4.191 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -130.822545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.822545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.822545 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -42.024 Base-Backbone interact. energy: -1.748 local terms energy: -61.813528 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -5.233 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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -369.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.798385 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.126 local terms energy: -115.700674 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.482 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -365.194218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.194218 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.160 local terms energy: -109.876889 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -365.430062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430062 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.298 local terms energy: -109.765731 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -343.579751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.579751 (E_RNA) where: Base-Base interactions energy: -236.791 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.714 local terms energy: -106.075093 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -24.239 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: 477 Temperature: 1.100000 Total energy: -325.027722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.027722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027722 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.834 local terms energy: -106.101353 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -20.642 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -311.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892828 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.131 local terms energy: -101.362145 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -21.470 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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -318.981006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.981006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.981006 (E_RNA) where: Base-Base interactions energy: -220.490 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.081 local terms energy: -98.410103 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -20.077 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -125.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.684705 (E_RNA) where: Base-Base interactions energy: -45.483 where: short stacking energy: -43.714 Base-Backbone interact. energy: 0.161 local terms energy: -80.362315 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.270 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -215.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.397417 (E_RNA) where: Base-Base interactions energy: -125.696 where: short stacking energy: -71.748 Base-Backbone interact. energy: -0.335 local terms energy: -89.366866 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -158.228291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.228291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228291 (E_RNA) where: Base-Base interactions energy: -89.730 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.430 local terms energy: -68.068752 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -373.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.119468 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.221 local terms energy: -110.688916 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -368.721259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.721259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.721259 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.206 local terms energy: -116.389603 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -366.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.575840 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.312 local terms energy: -109.835674 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -28.762 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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -341.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.680930 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.317 local terms energy: -115.150868 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -30.833 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -338.326463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.326463 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.186 local terms energy: -104.547134 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -328.133987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133987 (E_RNA) where: Base-Base interactions energy: -221.838 where: short stacking energy: -103.862 Base-Backbone interact. energy: 0.504 local terms energy: -106.799744 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -314.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.470389 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.975 local terms energy: -87.675458 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -142.017616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.017616 (E_RNA) where: Base-Base interactions energy: -68.601 where: short stacking energy: -64.236 Base-Backbone interact. energy: 1.132 local terms energy: -74.548874 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -215.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.524414 (E_RNA) where: Base-Base interactions energy: -132.201 where: short stacking energy: -71.369 Base-Backbone interact. energy: 4.594 local terms energy: -87.918005 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -148.283204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.283204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.283204 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -29.900 Base-Backbone interact. energy: -0.307 local terms energy: -75.159793 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -373.282140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.282140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.282140 (E_RNA) where: Base-Base interactions energy: -251.687 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.228 local terms energy: -121.367184 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -370.142529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142529 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.298 local terms energy: -110.791355 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.430 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -353.232307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.232307 (E_RNA) where: Base-Base interactions energy: -237.872 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.395 local terms energy: -114.965584 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -29.384 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -343.094923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.094923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.094923 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.030 local terms energy: -96.438224 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -329.603283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.603283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.603283 (E_RNA) where: Base-Base interactions energy: -223.649 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.004 local terms energy: -105.950621 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -30.199 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -326.604467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604467 (E_RNA) where: Base-Base interactions energy: -226.229 where: short stacking energy: -93.682 Base-Backbone interact. energy: -1.123 local terms energy: -99.251910 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -309.421325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.421325 (E_RNA) where: Base-Base interactions energy: -208.881 where: short stacking energy: -93.027 Base-Backbone interact. energy: 0.257 local terms energy: -100.797457 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -238.367528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.367528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.367528 (E_RNA) where: Base-Base interactions energy: -154.225 where: short stacking energy: -70.032 Base-Backbone interact. energy: -1.255 local terms energy: -82.887337 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -119.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398008 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -38.411 Base-Backbone interact. energy: 0.319 local terms energy: -72.330372 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -159.554770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.554770 (E_RNA) where: Base-Base interactions energy: -87.420 where: short stacking energy: -38.121 Base-Backbone interact. energy: 2.632 local terms energy: -74.766790 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -4.428 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -380.314181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314181 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.813 local terms energy: -121.211250 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -370.614181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.614181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.614181 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.115 local terms energy: -114.858290 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -27.974 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -345.183353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.183353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183353 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.316 local terms energy: -101.248674 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -25.455 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -342.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.558675 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -87.201 Base-Backbone interact. energy: 0.007 local terms energy: -106.068302 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.106 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -344.094480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.094480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094480 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.835 local terms energy: -103.700783 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -335.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.611000 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.813 local terms energy: -110.984246 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -250.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.884728 (E_RNA) where: Base-Base interactions energy: -154.931 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.207 local terms energy: -95.747082 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -18.163 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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -303.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.160853 (E_RNA) where: Base-Base interactions energy: -205.609 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.592 local terms energy: -96.959801 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -146.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.753862 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -48.319 Base-Backbone interact. energy: 1.072 local terms energy: -79.017626 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -7.647 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -108.353966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353966 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -30.009 Base-Backbone interact. energy: 0.244 local terms energy: -78.589337 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -3.512 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -374.066106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066106 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.760 local terms energy: -113.804858 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -371.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125324 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.903 local terms energy: -118.559631 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -29.349 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -360.257481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.257481 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -92.754 Base-Backbone interact. energy: 0.615 local terms energy: -113.892779 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -357.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.643210 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.493 local terms energy: -104.188143 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -351.323558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323558 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.145 local terms energy: -98.914331 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -24.032 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -326.201444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.201444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201444 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.354 local terms energy: -109.571926 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -271.331383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.331383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.331383 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.248 local terms energy: -95.424900 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -23.046 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -284.437030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.437030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.437030 (E_RNA) where: Base-Base interactions energy: -190.101 where: short stacking energy: -78.474 Base-Backbone interact. energy: -1.293 local terms energy: -93.043234 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -16.700 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -162.236258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.236258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.236258 (E_RNA) where: Base-Base interactions energy: -94.157 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.422 local terms energy: -67.657254 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -122.012264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.012264 (E_RNA) where: Base-Base interactions energy: -46.279 where: short stacking energy: -39.676 Base-Backbone interact. energy: -0.471 local terms energy: -75.262173 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -364.997678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.997678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.997678 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.442 local terms energy: -108.386518 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -367.550403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550403 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.546 local terms energy: -110.217933 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -357.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.790212 (E_RNA) where: Base-Base interactions energy: -248.470 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.379 local terms energy: -108.941153 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -352.373410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.373410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373410 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -104.210 Base-Backbone interact. energy: -1.231 local terms energy: -106.945612 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -337.071021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.071021 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.042 local terms energy: -100.834266 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -325.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801564 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -93.048 Base-Backbone interact. energy: -1.196 local terms energy: -103.921258 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -285.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.788622 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.380 local terms energy: -96.017329 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -285.522943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.522943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522943 (E_RNA) where: Base-Base interactions energy: -185.672 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.037 local terms energy: -99.813618 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -139.812340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.812340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.812340 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.257 local terms energy: -78.184277 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -151.133183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.133183 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -35.992 Base-Backbone interact. energy: 0.493 local terms energy: -84.053500 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -372.417170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417170 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.757 local terms energy: -110.698272 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -373.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556096 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.622 local terms energy: -114.347498 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -30.973 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -350.037410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.037410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.037410 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -96.182 Base-Backbone interact. energy: 0.023 local terms energy: -100.588586 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -331.371784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.371784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371784 (E_RNA) where: Base-Base interactions energy: -229.616 where: short stacking energy: -87.467 Base-Backbone interact. energy: 0.441 local terms energy: -102.196115 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -20.498 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -339.979483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.979483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.979483 (E_RNA) where: Base-Base interactions energy: -227.861 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.728 local terms energy: -111.389913 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -301.925240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925240 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.386 local terms energy: -88.019864 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -16.206 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -311.416258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.416258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.416258 (E_RNA) where: Base-Base interactions energy: -208.329 where: short stacking energy: -91.913 Base-Backbone interact. energy: 0.091 local terms energy: -103.177419 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -303.799776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799776 (E_RNA) where: Base-Base interactions energy: -195.514 where: short stacking energy: -90.223 Base-Backbone interact. energy: -0.821 local terms energy: -107.464690 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -24.899 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -175.262779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.262779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.262779 (E_RNA) where: Base-Base interactions energy: -88.385 where: short stacking energy: -47.233 Base-Backbone interact. energy: -1.073 local terms energy: -85.804820 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -12.514 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -167.468281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.468281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.468281 (E_RNA) where: Base-Base interactions energy: -99.176 where: short stacking energy: -51.706 Base-Backbone interact. energy: -0.360 local terms energy: -67.932999 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -380.541525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541525 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -99.793 Base-Backbone interact. energy: 0.045 local terms energy: -121.268794 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.243 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -370.848444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.848444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.848444 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.272 local terms energy: -110.994810 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -349.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209566 (E_RNA) where: Base-Base interactions energy: -243.672 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.324 local terms energy: -105.213179 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -23.611 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -348.342388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.342388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342388 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -99.121 Base-Backbone interact. energy: -0.095 local terms energy: -95.437721 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -24.473 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -350.232135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.232135 (E_RNA) where: Base-Base interactions energy: -249.578 where: short stacking energy: -96.658 Base-Backbone interact. energy: 0.484 local terms energy: -101.138900 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.379 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -310.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.283261 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.681 local terms energy: -104.194526 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -23.157 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -306.921484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.921484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.921484 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -88.878 Base-Backbone interact. energy: 0.374 local terms energy: -95.199763 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -297.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035113 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -88.938 Base-Backbone interact. energy: 0.365 local terms energy: -98.872624 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -24.015 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -179.448987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.448987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.448987 (E_RNA) where: Base-Base interactions energy: -99.227 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.106 local terms energy: -80.116160 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -12.830 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: 484 Temperature: 1.350000 Total energy: -120.692266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.692266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.692266 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -37.521 Base-Backbone interact. energy: -0.244 local terms energy: -58.147395 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -379.753315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.753315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753315 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -97.073 Base-Backbone interact. energy: 0.211 local terms energy: -111.190667 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -365.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427713 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.318 local terms energy: -112.696237 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -364.120613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.120613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.120613 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.679 local terms energy: -108.337867 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -25.629 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -356.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.797165 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.802 local terms energy: -108.347183 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -26.496 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -348.137768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.137768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.137768 (E_RNA) where: Base-Base interactions energy: -241.630 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.624 local terms energy: -105.884043 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -24.916 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -311.956084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.956084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.956084 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.751 local terms energy: -101.384409 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -301.781767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.781767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.781767 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -81.307 Base-Backbone interact. energy: 0.934 local terms energy: -103.690337 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -22.417 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -268.445413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.445413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.445413 (E_RNA) where: Base-Base interactions energy: -183.164 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.473 local terms energy: -84.808393 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -206.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.667966 (E_RNA) where: Base-Base interactions energy: -116.433 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.366 local terms energy: -89.869585 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.471 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: 485 Temperature: 1.350000 Total energy: -118.294888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.294888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.294888 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -31.621 Base-Backbone interact. energy: 0.801 local terms energy: -69.286295 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 3.995 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) out arg RESULTS//1/16779_5_TR-4288423b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE