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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mirna-9531c76e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mirna-9531c76e/inputs/seq.fa: 1 curr_seq: _CACUCUUGCCUACGCCAUCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUGCCUACGCCAUCAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 1 Temperature: 1.200000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -82.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648428 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -137.112473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.112473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.112473 (E_RNA) where: Base-Base interactions energy: -62.322 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.103 local terms energy: -74.687728 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -15.310 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -115.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.599769 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.095 local terms energy: -57.479483 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -12.857 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -129.878797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.878797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.878797 (E_RNA) where: Base-Base interactions energy: -55.296 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.176 local terms energy: -74.406488 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -113.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.135292 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.008 local terms energy: -59.200340 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -115.394604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.394604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.394604 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -42.674 Base-Backbone interact. energy: -1.412 local terms energy: -54.213540 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -130.800534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.800534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.800534 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.214 local terms energy: -62.948977 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -105.966624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.966624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.966624 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.315 local terms energy: -53.373554 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -81.877885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.877885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.877885 (E_RNA) where: Base-Base interactions energy: -0.774 where: short stacking energy: -0.774 Base-Backbone interact. energy: -0.000 local terms energy: -81.104265 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -82.188373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.188373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.188373 (E_RNA) where: Base-Base interactions energy: -23.883 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.000 local terms energy: -58.305360 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -2.154 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -87.176965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.176965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.176965 (E_RNA) where: Base-Base interactions energy: -26.880 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.006 local terms energy: -60.290904 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -140.073999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.073999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.073999 (E_RNA) where: Base-Base interactions energy: -61.714 where: short stacking energy: -61.714 Base-Backbone interact. energy: 0.580 local terms energy: -78.939511 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -152.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.810926 (E_RNA) where: Base-Base interactions energy: -85.796 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.072 local terms energy: -66.943151 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -132.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.191615 (E_RNA) where: Base-Base interactions energy: -65.031 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.107 local terms energy: -67.054273 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -126.554743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.554743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.554743 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.009 local terms energy: -72.588923 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -131.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.539578 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -30.083 Base-Backbone interact. energy: -1.164 local terms energy: -54.346033 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -160.012207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.012207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.012207 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.052 local terms energy: -64.645768 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -15.388 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -128.070250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.070250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.070250 (E_RNA) where: Base-Base interactions energy: -76.897 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.071 local terms energy: -51.102645 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -86.568383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.568383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.568383 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.169 local terms energy: -52.723842 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.148672 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -36.858 Base-Backbone interact. energy: 0.682 local terms energy: -57.301012 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -81.277882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.277882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.277882 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -26.756 Base-Backbone interact. energy: 0.443 local terms energy: -53.045611 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -6.701 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -161.387244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.387244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.387244 (E_RNA) where: Base-Base interactions energy: -78.993 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.062 local terms energy: -82.332715 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -120.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.023441 (E_RNA) where: Base-Base interactions energy: -55.693 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.016 local terms energy: -64.314530 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -145.909317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.909317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.909317 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.047 local terms energy: -75.097474 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -121.973239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.973239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.973239 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.799 local terms energy: -61.427638 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -197.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.444083 (E_RNA) where: Base-Base interactions energy: -133.780 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.036 local terms energy: -63.628439 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -13.262 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -99.927621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.927621 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.044 local terms energy: -58.157145 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -148.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.633424 (E_RNA) where: Base-Base interactions energy: -85.180 where: short stacking energy: -51.000 Base-Backbone interact. energy: -0.087 local terms energy: -63.367035 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -9.928 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -86.552635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.552635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.552635 (E_RNA) where: Base-Base interactions energy: -26.705 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.836 local terms energy: -59.011514 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -5.511 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -76.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.081189 (E_RNA) where: Base-Base interactions energy: -29.453 where: short stacking energy: -29.453 Base-Backbone interact. energy: 0.086 local terms energy: -46.714593 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: 0.800 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -80.403868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.403868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.403868 (E_RNA) where: Base-Base interactions energy: -25.487 where: short stacking energy: -25.487 Base-Backbone interact. energy: 1.134 local terms energy: -56.050483 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -158.839939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.839939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.839939 (E_RNA) where: Base-Base interactions energy: -88.379 where: short stacking energy: -61.652 Base-Backbone interact. energy: 0.523 local terms energy: -70.983620 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -139.344121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.344121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.344121 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.092 local terms energy: -66.576903 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -121.635848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.635848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.635848 (E_RNA) where: Base-Base interactions energy: -52.455 where: short stacking energy: -47.946 Base-Backbone interact. energy: 2.096 local terms energy: -71.276986 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -215.423880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423880 (E_RNA) where: Base-Base interactions energy: -143.548 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.028 local terms energy: -71.847158 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -121.880067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.880067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.880067 (E_RNA) where: Base-Base interactions energy: -58.693 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.362 local terms energy: -62.824851 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -143.518589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.518589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.518589 (E_RNA) where: Base-Base interactions energy: -89.006 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.040 local terms energy: -54.472713 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -11.230 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: 5 Temperature: 1.200000 Total energy: -92.940134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.940134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.940134 (E_RNA) where: Base-Base interactions energy: -36.101 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.204 local terms energy: -56.635245 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -90.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.915712 (E_RNA) where: Base-Base interactions energy: -47.190 where: short stacking energy: -25.734 Base-Backbone interact. energy: -0.009 local terms energy: -43.717440 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -80.999401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999401 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -30.453 Base-Backbone interact. energy: 1.864 local terms energy: -44.499506 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -80.647236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.647236 (E_RNA) where: Base-Base interactions energy: -31.615 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.325 local terms energy: -48.707269 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -164.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.877621 (E_RNA) where: Base-Base interactions energy: -97.512 where: short stacking energy: -54.841 Base-Backbone interact. energy: 0.234 local terms energy: -67.599918 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -157.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107031 (E_RNA) where: Base-Base interactions energy: -98.078 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.198 local terms energy: -58.830987 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -8.492 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -219.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.840394 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.001 local terms energy: -76.762664 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -109.437747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.437747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.437747 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.191 local terms energy: -54.345530 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -165.709314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.709314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.709314 (E_RNA) where: Base-Base interactions energy: -93.298 where: short stacking energy: -43.022 Base-Backbone interact. energy: -0.146 local terms energy: -72.265768 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -11.121 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -153.562309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.562309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.562309 (E_RNA) where: Base-Base interactions energy: -84.090 where: short stacking energy: -48.530 Base-Backbone interact. energy: -0.168 local terms energy: -69.305009 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -93.318384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.318384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.318384 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -11.087 Base-Backbone interact. energy: -0.224 local terms energy: -61.009580 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -87.972888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.972888 (E_RNA) where: Base-Base interactions energy: -33.897 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.030 local terms energy: -54.046419 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -85.358007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.358007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.358007 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -21.175 Base-Backbone interact. energy: -0.463 local terms energy: -45.149465 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -6.231 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -87.844726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.844726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.844726 (E_RNA) where: Base-Base interactions energy: -27.282 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.056 local terms energy: -60.506757 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -164.541530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.541530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.541530 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.177 local terms energy: -69.707679 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -216.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.039056 (E_RNA) where: Base-Base interactions energy: -133.643 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.001 local terms energy: -82.395246 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -161.753978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.753978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.753978 (E_RNA) where: Base-Base interactions energy: -98.712 where: short stacking energy: -49.694 Base-Backbone interact. energy: 0.133 local terms energy: -63.174995 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -193.184153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.184153 (E_RNA) where: Base-Base interactions energy: -122.337 where: short stacking energy: -53.412 Base-Backbone interact. energy: 0.301 local terms energy: -71.148659 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.743651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.743651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.743651 (E_RNA) where: Base-Base interactions energy: -41.165 where: short stacking energy: -30.385 Base-Backbone interact. energy: -1.052 local terms energy: -60.527059 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.613 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -137.700635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.700635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.700635 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -39.235 Base-Backbone interact. energy: -0.030 local terms energy: -60.163844 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -9.808 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -95.251577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.251577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.251577 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -42.692 Base-Backbone interact. energy: 2.068 local terms energy: -54.627216 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -8.537 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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -111.717418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.717418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.717418 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.198 local terms energy: -62.539049 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.341 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -82.338062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.338062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.338062 (E_RNA) where: Base-Base interactions energy: -37.207 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.099 local terms energy: -45.031775 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -73.914353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.914353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.914353 (E_RNA) where: Base-Base interactions energy: -24.487 where: short stacking energy: -24.487 Base-Backbone interact. energy: 0.217 local terms energy: -49.644588 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: -1.243 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -216.344383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.344383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.344383 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.003 local terms energy: -75.568753 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -170.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.285655 (E_RNA) where: Base-Base interactions energy: -103.157 where: short stacking energy: -52.949 Base-Backbone interact. energy: 0.103 local terms energy: -67.231798 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -10.884 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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -204.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.141003 (E_RNA) where: Base-Base interactions energy: -134.104 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.018 local terms energy: -70.018957 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -169.846518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.846518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.846518 (E_RNA) where: Base-Base interactions energy: -106.817 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.098 local terms energy: -62.931575 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -118.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.957760 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.178 local terms energy: -54.667376 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -100.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749400 (E_RNA) where: Base-Base interactions energy: -50.299 where: short stacking energy: -35.467 Base-Backbone interact. energy: 0.014 local terms energy: -50.464087 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -89.949675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.949675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.949675 (E_RNA) where: Base-Base interactions energy: -33.288 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.004 local terms energy: -56.657900 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -7.990 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -83.711545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.711545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.711545 (E_RNA) where: Base-Base interactions energy: -28.925 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.162 local terms energy: -54.624458 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -84.663008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.663008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.663008 (E_RNA) where: Base-Base interactions energy: -31.862 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.125 local terms energy: -52.676750 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -84.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.912481 (E_RNA) where: Base-Base interactions energy: -27.484 where: short stacking energy: -27.484 Base-Backbone interact. energy: -0.012 local terms energy: -57.416355 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -228.788549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788549 (E_RNA) where: Base-Base interactions energy: -151.545 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.013 local terms energy: -77.229903 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -11.355 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -209.929121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929121 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -56.504 Base-Backbone interact. energy: 1.340 local terms energy: -72.828192 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -17.189 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -163.042171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.042171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.042171 (E_RNA) where: Base-Base interactions energy: -96.193 where: short stacking energy: -49.127 Base-Backbone interact. energy: 0.232 local terms energy: -67.080976 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -158.169091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.169091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.169091 (E_RNA) where: Base-Base interactions energy: -98.651 where: short stacking energy: -54.101 Base-Backbone interact. energy: -0.043 local terms energy: -59.475173 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.250 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -100.518040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.518040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.518040 (E_RNA) where: Base-Base interactions energy: -43.703 where: short stacking energy: -33.896 Base-Backbone interact. energy: 0.021 local terms energy: -56.836049 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -95.433639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.433639 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.159 local terms energy: -55.986529 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -95.241631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.241631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.241631 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.274 local terms energy: -58.648427 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.815 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -88.106422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106422 (E_RNA) where: Base-Base interactions energy: -36.014 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.139 local terms energy: -51.953692 where: bonds (distance) C4'-P energy: -6.918 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -13.725 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -83.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.356794 (E_RNA) where: Base-Base interactions energy: -35.625 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.423 local terms energy: -47.308182 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -74.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.895208 (E_RNA) where: Base-Base interactions energy: -25.344 where: short stacking energy: -21.627 Base-Backbone interact. energy: -1.348 local terms energy: -48.204037 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -230.380056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380056 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.094 local terms energy: -74.422377 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -19.094 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -232.938788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938788 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.123 local terms energy: -83.511787 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -179.223635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.223635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.223635 (E_RNA) where: Base-Base interactions energy: -102.874 where: short stacking energy: -47.774 Base-Backbone interact. energy: -0.031 local terms energy: -76.318994 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -150.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.872123 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -53.942 Base-Backbone interact. energy: -0.054 local terms energy: -63.498028 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -14.296 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -129.246105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.246105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.246105 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.570 local terms energy: -61.496835 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -94.790848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.790848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.790848 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.019 local terms energy: -51.101163 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -1.488 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: 10 Temperature: 1.200000 Total energy: -92.191170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.191170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.191170 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.067 local terms energy: -56.495328 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -93.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.933519 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.157 local terms energy: -55.486993 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -8.362 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -76.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.595774 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -20.872 Base-Backbone interact. energy: -0.250 local terms energy: -45.458826 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -92.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.957345 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -32.429 Base-Backbone interact. energy: -0.066 local terms energy: -60.463151 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -232.743912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.743912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.743912 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -69.921 Base-Backbone interact. energy: -0.008 local terms energy: -81.182991 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -230.184102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.184102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.184102 (E_RNA) where: Base-Base interactions energy: -145.648 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.003 local terms energy: -84.532928 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -158.090797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.090797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.090797 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -45.363 Base-Backbone interact. energy: 0.298 local terms energy: -67.199867 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.339 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -143.787671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.787671 (E_RNA) where: Base-Base interactions energy: -80.068 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.262 local terms energy: -63.457095 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -14.268 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -138.178775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.178775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.178775 (E_RNA) where: Base-Base interactions energy: -77.863 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.243 local terms energy: -60.072889 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -107.051819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.051819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.051819 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -41.958 Base-Backbone interact. energy: 0.386 local terms energy: -57.866390 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -9.486 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -93.277081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.277081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.277081 (E_RNA) where: Base-Base interactions energy: -31.207 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.050 local terms energy: -62.020251 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.455341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.455341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.455341 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -30.455 Base-Backbone interact. energy: -0.669 local terms energy: -50.903126 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -4.707 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.172653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.172653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.172653 (E_RNA) where: Base-Base interactions energy: -27.490 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.166 local terms energy: -62.516543 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -83.140234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.140234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.140234 (E_RNA) where: Base-Base interactions energy: -29.589 where: short stacking energy: -31.089 Base-Backbone interact. energy: 0.202 local terms energy: -53.753107 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -235.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.227750 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -68.945 Base-Backbone interact. energy: 0.296 local terms energy: -79.772276 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -17.796 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -236.053952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.053952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.053952 (E_RNA) where: Base-Base interactions energy: -149.706 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.001 local terms energy: -86.346981 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -141.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.293448 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.542 local terms energy: -56.674544 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -141.240617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.240617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.240617 (E_RNA) where: Base-Base interactions energy: -88.676 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.149 local terms energy: -52.415394 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -4.873 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -151.594067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.594067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.594067 (E_RNA) where: Base-Base interactions energy: -77.286 where: short stacking energy: -50.278 Base-Backbone interact. energy: -0.172 local terms energy: -74.135977 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -106.929065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929065 (E_RNA) where: Base-Base interactions energy: -38.615 where: short stacking energy: -38.615 Base-Backbone interact. energy: -0.610 local terms energy: -67.703885 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -10.815 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -96.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815071 (E_RNA) where: Base-Base interactions energy: -41.982 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.172 local terms energy: -54.661577 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -3.784 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -92.054173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.054173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.054173 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.246 local terms energy: -57.250036 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -77.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.731243 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.246 local terms energy: -40.947789 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -83.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.731472 (E_RNA) where: Base-Base interactions energy: -23.587 where: short stacking energy: -23.345 Base-Backbone interact. energy: 1.039 local terms energy: -61.183206 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -232.747949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747949 (E_RNA) where: Base-Base interactions energy: -150.135 where: short stacking energy: -73.874 Base-Backbone interact. energy: -0.028 local terms energy: -82.584381 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -239.299672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299672 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -78.594 Base-Backbone interact. energy: 0.788 local terms energy: -84.176043 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -20.962 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -154.933860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.933860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.933860 (E_RNA) where: Base-Base interactions energy: -81.167 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.100 local terms energy: -73.666857 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -166.349702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.349702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.349702 (E_RNA) where: Base-Base interactions energy: -98.961 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.029 local terms energy: -67.359444 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -145.990180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.990180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.990180 (E_RNA) where: Base-Base interactions energy: -80.955 where: short stacking energy: -48.335 Base-Backbone interact. energy: 0.559 local terms energy: -65.594127 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -110.312210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312210 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.144 local terms energy: -63.939493 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.165 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.551219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.551219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.551219 (E_RNA) where: Base-Base interactions energy: -44.097 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.023 local terms energy: -56.431358 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -87.943209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.943209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.943209 (E_RNA) where: Base-Base interactions energy: -33.582 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.275 local terms energy: -54.085735 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -76.556007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.556007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.556007 (E_RNA) where: Base-Base interactions energy: -25.519 where: short stacking energy: -25.161 Base-Backbone interact. energy: 0.281 local terms energy: -51.318874 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -80.977585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977585 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.181 local terms energy: -49.030674 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -237.365992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365992 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.017 local terms energy: -83.939209 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -20.864 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -237.480402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.480402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.480402 (E_RNA) where: Base-Base interactions energy: -158.222 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.002 local terms energy: -79.256014 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.477 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -184.142067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.142067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.142067 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -55.604 Base-Backbone interact. energy: 0.256 local terms energy: -76.179313 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.966 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -151.399110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.399110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.399110 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.131 local terms energy: -65.697964 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -161.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219226 (E_RNA) where: Base-Base interactions energy: -94.526 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.337 local terms energy: -66.355949 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -8.093 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -91.460517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460517 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -18.672 Base-Backbone interact. energy: -0.506 local terms energy: -54.834170 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -94.823244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.823244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.823244 (E_RNA) where: Base-Base interactions energy: -41.459 where: short stacking energy: -41.459 Base-Backbone interact. energy: -0.053 local terms energy: -53.311437 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -86.200187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.200187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.200187 (E_RNA) where: Base-Base interactions energy: -29.544 where: short stacking energy: -29.544 Base-Backbone interact. energy: -0.105 local terms energy: -56.551219 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -88.163629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.163629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.163629 (E_RNA) where: Base-Base interactions energy: -30.129 where: short stacking energy: -30.829 Base-Backbone interact. energy: -1.016 local terms energy: -57.018889 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -4.097 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -68.732144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.732144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.732144 (E_RNA) where: Base-Base interactions energy: -32.492 where: short stacking energy: -18.390 Base-Backbone interact. energy: -0.097 local terms energy: -36.142487 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: 4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -242.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353196 (E_RNA) where: Base-Base interactions energy: -157.936 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.003 local terms energy: -84.413971 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -22.775 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: 15 Temperature: 0.950000 Total energy: -234.208720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.208720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.208720 (E_RNA) where: Base-Base interactions energy: -157.741 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.002 local terms energy: -76.465536 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -175.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.041210 (E_RNA) where: Base-Base interactions energy: -98.392 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.494 local terms energy: -76.154392 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -15.735 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -140.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.416348 (E_RNA) where: Base-Base interactions energy: -84.853 where: short stacking energy: -37.820 Base-Backbone interact. energy: -0.086 local terms energy: -55.477735 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -148.436369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.436369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.436369 (E_RNA) where: Base-Base interactions energy: -90.329 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.472 local terms energy: -57.635314 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.723316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.723316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.723316 (E_RNA) where: Base-Base interactions energy: -41.827 where: short stacking energy: -41.827 Base-Backbone interact. energy: -0.059 local terms energy: -59.836815 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -94.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.745284 (E_RNA) where: Base-Base interactions energy: -43.164 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.192 local terms energy: -51.389148 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -1.120 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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -86.211338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.211338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.211338 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.044 local terms energy: -50.674414 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -77.167086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167086 (E_RNA) where: Base-Base interactions energy: -20.019 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.114 local terms energy: -57.033704 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -74.706125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.706125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.706125 (E_RNA) where: Base-Base interactions energy: -20.471 where: short stacking energy: -20.471 Base-Backbone interact. energy: -0.120 local terms energy: -54.114947 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 0.560 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -235.765941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.765941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.765941 (E_RNA) where: Base-Base interactions energy: -152.480 where: short stacking energy: -73.872 Base-Backbone interact. energy: -0.614 local terms energy: -82.671638 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -236.375016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.375016 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.028 local terms energy: -79.430809 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -176.823873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.823873 (E_RNA) where: Base-Base interactions energy: -104.840 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.238 local terms energy: -71.746058 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -12.726 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -151.874361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.874361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.874361 (E_RNA) where: Base-Base interactions energy: -87.756 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.075 local terms energy: -64.042770 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -97.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.258483 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.128 local terms energy: -56.558262 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -5.038 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -142.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.208082 (E_RNA) where: Base-Base interactions energy: -83.995 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.259 local terms energy: -57.954342 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -6.687 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -103.940293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.940293 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.052 local terms energy: -51.459843 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -82.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.902651 (E_RNA) where: Base-Base interactions energy: -36.236 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.107 local terms energy: -46.560326 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -83.902553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.902553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.902553 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.112 local terms energy: -58.575435 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -3.776 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -79.923733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.923733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.923733 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.233 local terms energy: -44.868224 where: bonds (distance) C4'-P energy: -6.003 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -233.832095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.832095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.832095 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.747 local terms energy: -80.065629 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.050 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -232.286212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.286212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286212 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -70.211 Base-Backbone interact. energy: -1.281 local terms energy: -84.809324 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.220 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -176.363192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.363192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.363192 (E_RNA) where: Base-Base interactions energy: -102.433 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.159 local terms energy: -73.771325 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -119.604674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.604674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.604674 (E_RNA) where: Base-Base interactions energy: -45.864 where: short stacking energy: -45.864 Base-Backbone interact. energy: 0.092 local terms energy: -73.833002 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -11.172 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -149.797289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.797289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.797289 (E_RNA) where: Base-Base interactions energy: -90.273 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.351 local terms energy: -59.172727 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -98.382109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.382109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.382109 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -27.628 Base-Backbone interact. energy: 0.019 local terms energy: -61.578594 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -7.887 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: 17 Temperature: 1.200000 Total energy: -119.057909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.057909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.057909 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.412 local terms energy: -53.954557 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -85.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.080973 (E_RNA) where: Base-Base interactions energy: -34.091 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.005 local terms energy: -50.984439 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -83.144104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.144104 (E_RNA) where: Base-Base interactions energy: -28.959 where: short stacking energy: -25.662 Base-Backbone interact. energy: 1.933 local terms energy: -56.118469 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -83.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.022054 (E_RNA) where: Base-Base interactions energy: -31.538 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.168 local terms energy: -51.316311 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -3.046 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -236.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749128 (E_RNA) where: Base-Base interactions energy: -147.386 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.004 local terms energy: -89.358747 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -14.204 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -228.386026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.386026 (E_RNA) where: Base-Base interactions energy: -149.946 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.008 local terms energy: -78.431983 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -183.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.415210 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.089 local terms energy: -69.101319 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -105.887298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.887298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.887298 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.086 local terms energy: -58.943232 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -147.806032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.806032 (E_RNA) where: Base-Base interactions energy: -84.690 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.133 local terms energy: -62.983658 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -10.839 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -100.949894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.949894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.949894 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.245 local terms energy: -52.414328 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -132.451580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.451580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.451580 (E_RNA) where: Base-Base interactions energy: -68.264 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.071 local terms energy: -64.115840 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -79.229382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.229382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.229382 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.174 local terms energy: -45.120803 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: 0.659 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -79.824969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.824969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.824969 (E_RNA) where: Base-Base interactions energy: -38.331 where: short stacking energy: -33.348 Base-Backbone interact. energy: -0.128 local terms energy: -41.366330 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -78.906813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.906813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.906813 (E_RNA) where: Base-Base interactions energy: -25.195 where: short stacking energy: -23.296 Base-Backbone interact. energy: -0.137 local terms energy: -53.574374 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -237.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132658 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.002 local terms energy: -80.143189 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.619 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -231.424852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.424852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.424852 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -70.896 Base-Backbone interact. energy: 0.204 local terms energy: -77.457167 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -21.465 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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -197.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.071490 (E_RNA) where: Base-Base interactions energy: -121.194 where: short stacking energy: -65.641 Base-Backbone interact. energy: -0.115 local terms energy: -75.762157 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -174.155804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.155804 (E_RNA) where: Base-Base interactions energy: -108.722 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.125 local terms energy: -65.309274 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -17.727 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -102.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.234849 (E_RNA) where: Base-Base interactions energy: -43.955 where: short stacking energy: -38.700 Base-Backbone interact. energy: -1.174 local terms energy: -57.105434 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -133.798947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.798947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.798947 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.893 local terms energy: -51.592059 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -100.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.162152 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.208 local terms energy: -56.715246 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -12.209 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -79.301452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301452 (E_RNA) where: Base-Base interactions energy: -31.335 where: short stacking energy: -31.335 Base-Backbone interact. energy: 0.546 local terms energy: -48.513096 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -100.656306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.656306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.656306 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.488 local terms energy: -52.660020 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -0.993 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.816487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.816487 (E_RNA) where: Base-Base interactions energy: -24.431 where: short stacking energy: -24.431 Base-Backbone interact. energy: -0.107 local terms energy: -58.278515 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -243.872020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.872020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872020 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -75.236 Base-Backbone interact. energy: 0.035 local terms energy: -85.813183 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -235.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.757761 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.012 local terms energy: -80.625708 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -191.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.669835 (E_RNA) where: Base-Base interactions energy: -119.899 where: short stacking energy: -65.619 Base-Backbone interact. energy: -0.016 local terms energy: -71.755673 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -173.543543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.543543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.543543 (E_RNA) where: Base-Base interactions energy: -102.240 where: short stacking energy: -50.272 Base-Backbone interact. energy: -0.002 local terms energy: -71.301202 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -155.208342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.208342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.208342 (E_RNA) where: Base-Base interactions energy: -96.595 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.002 local terms energy: -58.611344 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -9.700 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -126.139412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139412 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.063 local terms energy: -53.759254 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -10.364 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -101.748584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748584 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.108 local terms energy: -60.862342 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -86.112133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.112133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112133 (E_RNA) where: Base-Base interactions energy: -37.747 where: short stacking energy: -20.885 Base-Backbone interact. energy: -0.328 local terms energy: -48.037741 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: 0.360 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -81.485957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.485957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.485957 (E_RNA) where: Base-Base interactions energy: -32.943 where: short stacking energy: -27.956 Base-Backbone interact. energy: -0.342 local terms energy: -48.200829 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -84.294065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.294065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.294065 (E_RNA) where: Base-Base interactions energy: -41.744 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.277 local terms energy: -42.273152 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -235.944947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.944947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.944947 (E_RNA) where: Base-Base interactions energy: -159.010 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.011 local terms energy: -76.923947 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -228.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605070 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -71.854 Base-Backbone interact. energy: 0.362 local terms energy: -79.085200 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -192.543395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.543395 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.016 local terms energy: -70.443291 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.449 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -171.709531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.709531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.709531 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.003 local terms energy: -72.793238 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -14.126 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -147.291011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.291011 (E_RNA) where: Base-Base interactions energy: -83.378 where: short stacking energy: -55.231 Base-Backbone interact. energy: -0.001 local terms energy: -63.911246 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.039 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -144.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.410893 (E_RNA) where: Base-Base interactions energy: -81.145 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.104 local terms energy: -63.162585 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -11.567 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -86.675829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.675829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.675829 (E_RNA) where: Base-Base interactions energy: -37.631 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.185 local terms energy: -48.859220 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -87.027109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.027109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027109 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -29.582 Base-Backbone interact. energy: 0.221 local terms energy: -53.392778 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -6.591 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -79.559472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.559472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.559472 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.138 local terms energy: -37.393675 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -88.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.079106 (E_RNA) where: Base-Base interactions energy: -32.150 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.239 local terms energy: -55.690339 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -7.282 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -236.721960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.721960 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.009 local terms energy: -84.856754 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.883 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -234.624510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.624510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.624510 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.030 local terms energy: -82.574433 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -176.313734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.313734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.313734 (E_RNA) where: Base-Base interactions energy: -111.339 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.119 local terms energy: -64.855791 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -187.776945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.776945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.776945 (E_RNA) where: Base-Base interactions energy: -122.672 where: short stacking energy: -54.341 Base-Backbone interact. energy: -0.045 local terms energy: -65.060364 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.652 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -178.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.208969 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.101 local terms energy: -64.046450 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -8.978 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -143.155632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.155632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.155632 (E_RNA) where: Base-Base interactions energy: -80.869 where: short stacking energy: -48.944 Base-Backbone interact. energy: 0.998 local terms energy: -63.285003 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -10.309 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -99.856837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.856837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856837 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -44.684 Base-Backbone interact. energy: 0.264 local terms energy: -55.436765 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -82.639062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.639062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.639062 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.179 local terms energy: -48.865825 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -124.326043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.326043 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -41.420 Base-Backbone interact. energy: -0.185 local terms energy: -51.179067 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -111.450135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.450135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.450135 (E_RNA) where: Base-Base interactions energy: -57.930 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.271 local terms energy: -53.248955 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -2.452 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -233.693057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.693057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693057 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.002 local terms energy: -71.379533 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -228.248276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.248276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.248276 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.001 local terms energy: -75.544644 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -180.624138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624138 (E_RNA) where: Base-Base interactions energy: -116.103 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.937 local terms energy: -63.584665 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -188.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.974603 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -55.526 Base-Backbone interact. energy: -0.200 local terms energy: -72.103072 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -15.397 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -182.142616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.142616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.142616 (E_RNA) where: Base-Base interactions energy: -114.482 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.100 local terms energy: -67.560353 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -14.916 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -100.900685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.900685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.900685 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.028 local terms energy: -56.239993 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -7.222 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -124.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268930 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -32.851 Base-Backbone interact. energy: -0.015 local terms energy: -51.872409 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -8.726 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -118.335274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.335274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.335274 (E_RNA) where: Base-Base interactions energy: -62.728 where: short stacking energy: -36.383 Base-Backbone interact. energy: 1.530 local terms energy: -57.137771 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -11.155 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -96.305105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.305105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.305105 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.049 local terms energy: -55.835592 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -120.372247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.372247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.372247 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.185 local terms energy: -60.384232 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -238.845220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.845220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845220 (E_RNA) where: Base-Base interactions energy: -164.688 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.007 local terms energy: -74.150000 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -21.099 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: 24 Temperature: 0.950000 Total energy: -237.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.193702 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -79.688 Base-Backbone interact. energy: -0.004 local terms energy: -80.343391 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -190.195862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.195862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.195862 (E_RNA) where: Base-Base interactions energy: -121.587 where: short stacking energy: -58.437 Base-Backbone interact. energy: -0.018 local terms energy: -68.590258 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -165.403666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.403666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.403666 (E_RNA) where: Base-Base interactions energy: -92.179 where: short stacking energy: -44.340 Base-Backbone interact. energy: 0.034 local terms energy: -73.258475 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -173.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.993471 (E_RNA) where: Base-Base interactions energy: -111.294 where: short stacking energy: -48.042 Base-Backbone interact. energy: -0.134 local terms energy: -62.565045 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.582 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -126.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.168633 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.112 local terms energy: -64.865097 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -131.848021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.848021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.848021 (E_RNA) where: Base-Base interactions energy: -70.041 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.973 local terms energy: -60.834485 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -135.867440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.867440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.867440 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.031 local terms energy: -61.456385 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -102.050058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.050058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.050058 (E_RNA) where: Base-Base interactions energy: -54.519 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.355 local terms energy: -47.175518 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -71.181330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.181330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.181330 (E_RNA) where: Base-Base interactions energy: -29.352 where: short stacking energy: -29.352 Base-Backbone interact. energy: 2.083 local terms energy: -43.912639 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -246.574908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.574908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.574908 (E_RNA) where: Base-Base interactions energy: -162.821 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.001 local terms energy: -83.752404 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -234.857601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.857601 (E_RNA) where: Base-Base interactions energy: -153.318 where: short stacking energy: -75.277 Base-Backbone interact. energy: 0.419 local terms energy: -81.957977 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -200.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.881772 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.018 local terms energy: -88.050062 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.858 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -176.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.190218 (E_RNA) where: Base-Base interactions energy: -106.225 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.322 local terms energy: -69.643133 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -165.399778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.399778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.399778 (E_RNA) where: Base-Base interactions energy: -100.559 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.018 local terms energy: -64.823117 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -144.463749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.463749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.463749 (E_RNA) where: Base-Base interactions energy: -78.041 where: short stacking energy: -45.025 Base-Backbone interact. energy: -0.040 local terms energy: -66.382921 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -8.812 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -111.569158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.569158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.569158 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.277 local terms energy: -46.903903 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -3.960 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -97.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.262587 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -33.152 Base-Backbone interact. energy: 0.178 local terms energy: -50.792011 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -7.035 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -85.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.784273 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.285 local terms energy: -55.378641 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -72.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.796166 (E_RNA) where: Base-Base interactions energy: -20.672 where: short stacking energy: -13.280 Base-Backbone interact. energy: -0.757 local terms energy: -51.367661 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -243.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.310426 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.002 local terms energy: -86.662151 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.626 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -225.938489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938489 (E_RNA) where: Base-Base interactions energy: -142.343 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.108 local terms energy: -83.487810 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -205.892404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.892404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892404 (E_RNA) where: Base-Base interactions energy: -131.568 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.292 local terms energy: -74.032478 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -20.453 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -204.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.211644 (E_RNA) where: Base-Base interactions energy: -126.630 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.100 local terms energy: -77.482139 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -131.000461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.000461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.000461 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.246 local terms energy: -61.533919 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -9.652 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -163.205016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.205016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.205016 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.183 local terms energy: -66.978908 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -96.648808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.648808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.648808 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.122 local terms energy: -52.970487 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -88.603071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603071 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -26.902 Base-Backbone interact. energy: 0.566 local terms energy: -48.482129 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -86.285277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.285277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.285277 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.090 local terms energy: -50.168850 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -94.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.063737 (E_RNA) where: Base-Base interactions energy: -34.314 where: short stacking energy: -34.314 Base-Backbone interact. energy: -0.162 local terms energy: -59.588122 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.770 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -234.574606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.574606 (E_RNA) where: Base-Base interactions energy: -154.064 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.094 local terms energy: -80.416764 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -229.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.030653 (E_RNA) where: Base-Base interactions energy: -150.406 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.003 local terms energy: -78.622555 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.055 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -203.749029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.749029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.749029 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.026 local terms energy: -79.722347 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -203.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921266 (E_RNA) where: Base-Base interactions energy: -133.983 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.041 local terms energy: -69.896321 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -140.910551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.910551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.910551 (E_RNA) where: Base-Base interactions energy: -74.128 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.179 local terms energy: -66.603859 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -168.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.316486 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -56.032 Base-Backbone interact. energy: -0.070 local terms energy: -68.606775 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.404029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.404029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.404029 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.104 local terms energy: -58.842184 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -4.198 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: 27 Temperature: 1.250000 Total energy: -91.096948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.096948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.096948 (E_RNA) where: Base-Base interactions energy: -28.708 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.169 local terms energy: -62.219822 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -4.708 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -94.850652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.850652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.850652 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -49.222 Base-Backbone interact. energy: 0.726 local terms energy: -46.901221 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -7.551 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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -82.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.675711 (E_RNA) where: Base-Base interactions energy: -19.619 where: short stacking energy: -19.157 Base-Backbone interact. energy: 1.255 local terms energy: -64.311511 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -240.565955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.565955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.565955 (E_RNA) where: Base-Base interactions energy: -158.008 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.036 local terms energy: -82.522400 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -222.126736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.126736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.126736 (E_RNA) where: Base-Base interactions energy: -144.445 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.050 local terms energy: -77.632111 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -20.651 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -206.425043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.425043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.425043 (E_RNA) where: Base-Base interactions energy: -126.859 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.065 local terms energy: -79.500891 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -201.481477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.481477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.481477 (E_RNA) where: Base-Base interactions energy: -122.271 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.012 local terms energy: -79.198402 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -19.285 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -173.609475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.609475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.609475 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -56.661 Base-Backbone interact. energy: 0.222 local terms energy: -66.400233 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -125.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.536085 (E_RNA) where: Base-Base interactions energy: -68.610 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.240 local terms energy: -56.686473 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -92.070444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.070444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.070444 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.061 local terms energy: -46.581223 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -92.427781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.427781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.427781 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.196 local terms energy: -54.588790 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -98.388198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.388198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.388198 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -18.489 Base-Backbone interact. energy: 0.723 local terms energy: -56.546866 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -0.922 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -76.557424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.557424 (E_RNA) where: Base-Base interactions energy: -26.787 where: short stacking energy: -22.339 Base-Backbone interact. energy: -0.174 local terms energy: -49.596419 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -0.257 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -244.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.299937 (E_RNA) where: Base-Base interactions energy: -157.206 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.028 local terms energy: -87.066139 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -238.353137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.353137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.353137 (E_RNA) where: Base-Base interactions energy: -155.889 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.001 local terms energy: -82.463053 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -195.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.456695 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.332 local terms energy: -76.691813 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -16.690 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -200.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.701709 (E_RNA) where: Base-Base interactions energy: -129.028 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.096 local terms energy: -71.577366 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -16.887 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: 29 Temperature: 1.100000 Total energy: -170.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.874120 (E_RNA) where: Base-Base interactions energy: -103.229 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.279 local terms energy: -67.366186 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -16.385 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: 29 Temperature: 1.150000 Total energy: -111.903367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.903367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.903367 (E_RNA) where: Base-Base interactions energy: -54.342 where: short stacking energy: -32.405 Base-Backbone interact. energy: -0.093 local terms energy: -57.467858 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -6.867 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: 29 Temperature: 1.200000 Total energy: -84.718146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.718146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.718146 (E_RNA) where: Base-Base interactions energy: -26.030 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.205 local terms energy: -58.483417 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.680 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.959009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959009 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -17.336 Base-Backbone interact. energy: -0.355 local terms energy: -49.565354 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.268 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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -83.452700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.452700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.452700 (E_RNA) where: Base-Base interactions energy: -28.035 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.300 local terms energy: -55.117660 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -74.884472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.884472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.884472 (E_RNA) where: Base-Base interactions energy: -30.724 where: short stacking energy: -30.724 Base-Backbone interact. energy: 0.597 local terms energy: -44.757784 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -4.809 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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -241.107731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.107731 (E_RNA) where: Base-Base interactions energy: -161.271 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.001 local terms energy: -79.835863 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -235.784595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.784595 (E_RNA) where: Base-Base interactions energy: -157.552 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.002 local terms energy: -78.230596 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -212.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299215 (E_RNA) where: Base-Base interactions energy: -137.696 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.002 local terms energy: -74.601053 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -18.486 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: 30 Temperature: 1.050000 Total energy: -189.985092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.985092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.985092 (E_RNA) where: Base-Base interactions energy: -119.980 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.245 local terms energy: -69.760092 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -155.067775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.067775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.067775 (E_RNA) where: Base-Base interactions energy: -95.645 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.056 local terms energy: -59.366863 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.229 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -93.292119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.292119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.292119 (E_RNA) where: Base-Base interactions energy: -35.957 where: short stacking energy: -33.916 Base-Backbone interact. energy: 1.327 local terms energy: -58.662144 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -91.819609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.819609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.819609 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.008 local terms energy: -50.035057 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -92.280968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.280968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280968 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -35.022 Base-Backbone interact. energy: 1.170 local terms energy: -56.789150 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -82.969204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969204 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.132 local terms energy: -50.078898 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -7.495 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -80.317048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.317048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.317048 (E_RNA) where: Base-Base interactions energy: -30.957 where: short stacking energy: -15.935 Base-Backbone interact. energy: -0.300 local terms energy: -49.059578 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -236.885748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885748 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.001 local terms energy: -83.728259 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -23.352 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -240.320122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.320122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.320122 (E_RNA) where: Base-Base interactions energy: -152.112 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.002 local terms energy: -88.206111 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -219.693084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.693084 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.180 local terms energy: -74.313669 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -17.044 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -193.128168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128168 (E_RNA) where: Base-Base interactions energy: -122.272 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.016 local terms energy: -70.840128 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -174.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002905 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -54.570 Base-Backbone interact. energy: 0.425 local terms energy: -70.907998 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -105.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.006930 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.065 local terms energy: -59.218641 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -108.428784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.428784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.428784 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.646 local terms energy: -52.553977 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -77.303897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.303897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.303897 (E_RNA) where: Base-Base interactions energy: -25.582 where: short stacking energy: -22.553 Base-Backbone interact. energy: -0.274 local terms energy: -51.447776 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -91.237323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.237323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.237323 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -18.862 Base-Backbone interact. energy: -0.056 local terms energy: -57.773017 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -79.692030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.692030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.692030 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.165 local terms energy: -47.763829 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -242.727037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.727037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.727037 (E_RNA) where: Base-Base interactions energy: -161.418 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.010 local terms energy: -81.299615 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -230.321220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.321220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.321220 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.469 local terms energy: -77.037354 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -20.465 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -225.496828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.496828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.496828 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -75.547 Base-Backbone interact. energy: 0.261 local terms energy: -74.555263 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -184.007017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.007017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.007017 (E_RNA) where: Base-Base interactions energy: -109.819 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.008 local terms energy: -74.179927 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -176.758637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.758637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.758637 (E_RNA) where: Base-Base interactions energy: -115.208 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.022 local terms energy: -61.528839 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -98.630647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.630647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.630647 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.136 local terms energy: -54.140353 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -94.873427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873427 (E_RNA) where: Base-Base interactions energy: -35.065 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.190 local terms energy: -59.619007 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -7.176 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -93.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.834277 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.482 local terms energy: -57.489938 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.807811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.807811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807811 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.265 local terms energy: -56.124550 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -84.159432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.159432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.159432 (E_RNA) where: Base-Base interactions energy: -29.120 where: short stacking energy: -24.632 Base-Backbone interact. energy: -0.609 local terms energy: -54.429833 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 1.866 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -242.023042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.023042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.023042 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.002 local terms energy: -78.083035 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -234.306824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306824 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.001 local terms energy: -82.892883 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -217.003631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.003631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.003631 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.014 local terms energy: -70.951625 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -11.570 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -195.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.842345 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.002 local terms energy: -69.141168 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -17.558 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -198.037115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.037115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.037115 (E_RNA) where: Base-Base interactions energy: -120.224 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.109 local terms energy: -77.704591 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -122.361966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.361966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.361966 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -20.585 Base-Backbone interact. energy: -0.093 local terms energy: -58.359444 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -1.117 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: 33 Temperature: 1.200000 Total energy: -99.887030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.887030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.887030 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -33.840 Base-Backbone interact. energy: -0.045 local terms energy: -51.419365 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -11.291 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -89.333651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.333651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.333651 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.196 local terms energy: -57.268813 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -85.058930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.058930 (E_RNA) where: Base-Base interactions energy: -28.290 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.158 local terms energy: -56.611475 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -11.214 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.645542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.645542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.645542 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -25.999 Base-Backbone interact. energy: 0.367 local terms energy: -54.153220 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -242.016644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.016644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.016644 (E_RNA) where: Base-Base interactions energy: -159.728 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.003 local terms energy: -82.285760 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -236.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.363793 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.089 local terms energy: -81.770102 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -20.591 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -230.684934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.684934 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.001 local terms energy: -81.832104 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.412 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -187.827156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.827156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.827156 (E_RNA) where: Base-Base interactions energy: -112.754 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.001 local terms energy: -75.071360 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -15.644 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: 34 Temperature: 1.100000 Total energy: -109.174341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.174341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.174341 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.226 local terms energy: -63.173391 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.285 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -187.414539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.414539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.414539 (E_RNA) where: Base-Base interactions energy: -112.630 where: short stacking energy: -46.323 Base-Backbone interact. energy: -1.004 local terms energy: -73.780852 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -114.129075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.129075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.129075 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -45.453 Base-Backbone interact. energy: -0.246 local terms energy: -66.423872 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.653 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -89.868861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.868861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.868861 (E_RNA) where: Base-Base interactions energy: -32.092 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.378 local terms energy: -57.398818 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -5.810 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -150.031409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.031409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.031409 (E_RNA) where: Base-Base interactions energy: -86.955 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.124 local terms energy: -62.952772 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -96.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.670444 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.087 local terms energy: -47.833286 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -1.587 tors. eta vs tors. theta energy: -4.774 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -235.122818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.122818 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.002 local terms energy: -81.362999 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.580 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -234.049896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.049896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.049896 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.007 local terms energy: -85.367062 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -228.102571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.102571 (E_RNA) where: Base-Base interactions energy: -147.843 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.056 local terms energy: -80.203237 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -184.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.464449 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -59.400 Base-Backbone interact. energy: 0.318 local terms energy: -69.817261 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -15.498 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -144.798024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.798024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.798024 (E_RNA) where: Base-Base interactions energy: -75.537 where: short stacking energy: -43.076 Base-Backbone interact. energy: -0.210 local terms energy: -69.050742 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -9.524 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -203.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.538882 (E_RNA) where: Base-Base interactions energy: -135.813 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.008 local terms energy: -67.717807 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -89.040881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.040881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.040881 (E_RNA) where: Base-Base interactions energy: -28.315 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.152 local terms energy: -60.573690 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -126.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.791254 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.160 local terms energy: -57.731157 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -85.314635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.314635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.314635 (E_RNA) where: Base-Base interactions energy: -24.977 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.037 local terms energy: -60.300447 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -77.167161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167161 (E_RNA) where: Base-Base interactions energy: -28.333 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.074 local terms energy: -48.759827 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -233.940234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940234 (E_RNA) where: Base-Base interactions energy: -152.718 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.003 local terms energy: -81.218992 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -20.303 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -230.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.357739 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.007 local terms energy: -80.262627 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -227.469597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.469597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.469597 (E_RNA) where: Base-Base interactions energy: -146.346 where: short stacking energy: -64.000 Base-Backbone interact. energy: -0.054 local terms energy: -81.070051 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -20.346 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -196.451744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.451744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.451744 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.059 local terms energy: -64.134777 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -210.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.630969 (E_RNA) where: Base-Base interactions energy: -130.187 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.047 local terms energy: -80.397392 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -18.307 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: 36 Temperature: 1.150000 Total energy: -142.144148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.144148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.144148 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.474 local terms energy: -62.441914 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -118.391860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.391860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.391860 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -35.744 Base-Backbone interact. energy: -1.056 local terms energy: -51.994082 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -79.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123177 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -34.796 Base-Backbone interact. energy: 0.343 local terms energy: -44.669603 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -9.754 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -0.770 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -89.417947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417947 (E_RNA) where: Base-Base interactions energy: -34.902 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.191 local terms energy: -54.324581 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.221 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -88.007168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.007168 (E_RNA) where: Base-Base interactions energy: -34.332 where: short stacking energy: -33.301 Base-Backbone interact. energy: -0.109 local terms energy: -53.566454 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -237.628578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.628578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.628578 (E_RNA) where: Base-Base interactions energy: -152.755 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.021 local terms energy: -84.852549 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -232.116259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.116259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.116259 (E_RNA) where: Base-Base interactions energy: -155.680 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.111 local terms energy: -76.325030 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -232.485365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.485365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485365 (E_RNA) where: Base-Base interactions energy: -150.275 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.007 local terms energy: -82.204059 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -20.753 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -220.974929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974929 (E_RNA) where: Base-Base interactions energy: -141.376 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.062 local terms energy: -79.536883 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -18.269 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -187.375670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.375670 (E_RNA) where: Base-Base interactions energy: -123.870 where: short stacking energy: -45.921 Base-Backbone interact. energy: 1.873 local terms energy: -65.378526 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -146.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512784 (E_RNA) where: Base-Base interactions energy: -85.238 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.129 local terms energy: -61.145587 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -107.016151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.016151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.016151 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.191 local terms energy: -66.714565 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -105.349968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.349968 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -32.660 Base-Backbone interact. energy: 0.651 local terms energy: -46.511093 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -83.382016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.382016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.382016 (E_RNA) where: Base-Base interactions energy: -34.250 where: short stacking energy: -34.250 Base-Backbone interact. energy: -0.065 local terms energy: -49.066886 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: 0.237 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -82.334775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.334775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.334775 (E_RNA) where: Base-Base interactions energy: -36.363 where: short stacking energy: -26.447 Base-Backbone interact. energy: 1.299 local terms energy: -47.270210 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -242.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.970046 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.124 local terms energy: -79.962406 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -229.983861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.983861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.983861 (E_RNA) where: Base-Base interactions energy: -156.511 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.083 local terms energy: -73.390665 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -230.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.882325 (E_RNA) where: Base-Base interactions energy: -148.966 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.001 local terms energy: -81.914776 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -221.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320948 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.351 local terms energy: -72.498493 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -208.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.448508 (E_RNA) where: Base-Base interactions energy: -129.162 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.002 local terms energy: -79.284790 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -18.958 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: 38 Temperature: 1.150000 Total energy: -131.725481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.725481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.725481 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.007 local terms energy: -60.887208 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -130.048170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.048170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.048170 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.087 local terms energy: -52.536080 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -1.037 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -94.861563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.861563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.861563 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.379 local terms energy: -54.444767 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -76.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.766494 (E_RNA) where: Base-Base interactions energy: -25.668 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.071 local terms energy: -51.027420 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -75.351976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.351976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.351976 (E_RNA) where: Base-Base interactions energy: -33.735 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.132 local terms energy: -41.485790 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: 1.520 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -237.847125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.847125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.847125 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.012 local terms energy: -85.933190 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -234.704718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.704718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.704718 (E_RNA) where: Base-Base interactions energy: -147.221 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.010 local terms energy: -87.473943 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -23.066 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -241.062939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.062939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.062939 (E_RNA) where: Base-Base interactions energy: -160.956 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.020 local terms energy: -80.087075 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -25.341 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -215.587748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587748 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -65.291 Base-Backbone interact. energy: -0.042 local terms energy: -71.628018 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -223.558861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.558861 (E_RNA) where: Base-Base interactions energy: -150.371 where: short stacking energy: -74.727 Base-Backbone interact. energy: 1.337 local terms energy: -74.524395 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -18.283 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: 39 Temperature: 1.150000 Total energy: -154.652755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.652755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.652755 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.143 local terms energy: -69.404990 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -134.105610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.105610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.105610 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.179 local terms energy: -61.070678 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -8.499 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -97.617676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617676 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.031 local terms energy: -53.417286 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -93.173846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.173846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.173846 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.990 local terms energy: -46.745810 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -94.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.113948 (E_RNA) where: Base-Base interactions energy: -29.203 where: short stacking energy: -29.203 Base-Backbone interact. energy: -0.249 local terms energy: -64.661705 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -237.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.315027 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -73.795 Base-Backbone interact. energy: 0.032 local terms energy: -80.124523 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -8.643 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -236.503003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.503003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.503003 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.018 local terms energy: -77.852262 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -226.742909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.742909 (E_RNA) where: Base-Base interactions energy: -146.705 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.005 local terms energy: -80.032833 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -225.196322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.196322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.196322 (E_RNA) where: Base-Base interactions energy: -152.912 where: short stacking energy: -68.214 Base-Backbone interact. energy: 2.057 local terms energy: -74.340681 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -17.274 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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -224.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073907 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.145 local terms energy: -71.335520 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -21.353 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -158.468009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.468009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468009 (E_RNA) where: Base-Base interactions energy: -95.544 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.070 local terms energy: -62.853793 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -13.699 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -124.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.845776 (E_RNA) where: Base-Base interactions energy: -61.981 where: short stacking energy: -35.506 Base-Backbone interact. energy: -1.302 local terms energy: -61.563221 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -93.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.349207 (E_RNA) where: Base-Base interactions energy: -38.903 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.039 local terms energy: -54.406897 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -97.769239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.769239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.769239 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -42.624 Base-Backbone interact. energy: 3.140 local terms energy: -54.604344 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -87.957184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.957184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.957184 (E_RNA) where: Base-Base interactions energy: -37.801 where: short stacking energy: -15.431 Base-Backbone interact. energy: -0.144 local terms energy: -50.012238 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -242.758492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.758492 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.074 local terms energy: -82.686061 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -233.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.290849 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.001 local terms energy: -79.080639 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -228.666176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.666176 (E_RNA) where: Base-Base interactions energy: -149.748 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.012 local terms energy: -78.906057 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.555 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -224.255542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.255542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255542 (E_RNA) where: Base-Base interactions energy: -150.073 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.073 local terms energy: -74.109937 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -20.440 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -219.978397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.978397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.978397 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.149 local terms energy: -71.498175 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -153.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.923818 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -36.640 Base-Backbone interact. energy: -0.169 local terms energy: -69.515334 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -10.396 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -103.888488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.888488 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -29.366 Base-Backbone interact. energy: -0.235 local terms energy: -60.332885 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -114.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667768 (E_RNA) where: Base-Base interactions energy: -59.149 where: short stacking energy: -29.459 Base-Backbone interact. energy: 0.118 local terms energy: -55.637428 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.646 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -83.325407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.325407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.325407 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -25.915 Base-Backbone interact. energy: 0.506 local terms energy: -50.657984 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -85.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.783723 (E_RNA) where: Base-Base interactions energy: -38.077 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.205 local terms energy: -47.501132 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -233.992426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.992426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.992426 (E_RNA) where: Base-Base interactions energy: -153.878 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.072 local terms energy: -80.042479 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -19.967 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -232.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.510009 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.001 local terms energy: -79.742937 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -20.715 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -228.246813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.246813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.246813 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.047 local terms energy: -77.098360 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -21.763 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -226.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.655047 (E_RNA) where: Base-Base interactions energy: -149.782 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.017 local terms energy: -76.856110 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -12.967 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -230.959151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.959151 (E_RNA) where: Base-Base interactions energy: -146.912 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.007 local terms energy: -84.040677 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.010 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -155.988298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.988298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.988298 (E_RNA) where: Base-Base interactions energy: -94.364 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.146 local terms energy: -61.477478 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -121.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.419005 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -44.334 Base-Backbone interact. energy: 0.538 local terms energy: -52.670347 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -9.326 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -5.077 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -135.022762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.022762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.022762 (E_RNA) where: Base-Base interactions energy: -79.488 where: short stacking energy: -49.875 Base-Backbone interact. energy: -0.031 local terms energy: -55.503111 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -82.410100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.410100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.410100 (E_RNA) where: Base-Base interactions energy: -35.072 where: short stacking energy: -22.771 Base-Backbone interact. energy: -0.065 local terms energy: -47.273118 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -86.458390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.458390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.458390 (E_RNA) where: Base-Base interactions energy: -44.720 where: short stacking energy: -25.044 Base-Backbone interact. energy: -0.251 local terms energy: -41.487154 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -243.970180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970180 (E_RNA) where: Base-Base interactions energy: -158.462 where: short stacking energy: -77.337 Base-Backbone interact. energy: 0.188 local terms energy: -85.696628 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.571 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -230.933070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.933070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.933070 (E_RNA) where: Base-Base interactions energy: -147.900 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.006 local terms energy: -83.027706 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -12.641 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: 43 Temperature: 1.000000 Total energy: -227.118836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118836 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -66.433 Base-Backbone interact. energy: -0.098 local terms energy: -77.628122 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -224.358047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.358047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.358047 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.030 local terms energy: -70.872861 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -219.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.003945 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.038 local terms energy: -76.278846 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -163.294872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.294872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294872 (E_RNA) where: Base-Base interactions energy: -100.274 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.434 local terms energy: -62.587518 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -3.784 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -97.768838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.768838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.768838 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.127 local terms energy: -44.421500 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -7.420 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -155.146307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.146307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.146307 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -37.518 Base-Backbone interact. energy: -0.134 local terms energy: -69.126679 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -81.956600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.956600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.956600 (E_RNA) where: Base-Base interactions energy: -29.162 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.086 local terms energy: -52.708303 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -8.790 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -82.481738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.481738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.481738 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.517 local terms energy: -48.814981 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -242.874147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.874147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.874147 (E_RNA) where: Base-Base interactions energy: -159.456 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.007 local terms energy: -83.410752 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.558 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -229.785526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785526 (E_RNA) where: Base-Base interactions energy: -153.115 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.012 local terms energy: -76.659205 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -21.025 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -228.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220565 (E_RNA) where: Base-Base interactions energy: -148.651 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.013 local terms energy: -79.557215 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -224.602525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.602525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.602525 (E_RNA) where: Base-Base interactions energy: -141.432 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.010 local terms energy: -83.160592 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -19.030 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -224.963506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.963506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.963506 (E_RNA) where: Base-Base interactions energy: -142.908 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.004 local terms energy: -82.052042 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -19.597 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: 44 Temperature: 1.150000 Total energy: -164.412132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.412132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.412132 (E_RNA) where: Base-Base interactions energy: -98.952 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.294 local terms energy: -65.166208 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -159.713946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.713946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.713946 (E_RNA) where: Base-Base interactions energy: -98.094 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.036 local terms energy: -61.584540 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -85.194341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.194341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.194341 (E_RNA) where: Base-Base interactions energy: -31.406 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.237 local terms energy: -53.551054 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -82.672789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.672789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.672789 (E_RNA) where: Base-Base interactions energy: -33.024 where: short stacking energy: -23.302 Base-Backbone interact. energy: -0.049 local terms energy: -49.599752 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -71.430480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.430480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.430480 (E_RNA) where: Base-Base interactions energy: -22.337 where: short stacking energy: -22.337 Base-Backbone interact. energy: 1.133 local terms energy: -50.225953 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -237.825603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.825603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.825603 (E_RNA) where: Base-Base interactions energy: -153.881 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.011 local terms energy: -83.932958 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -232.571547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.571547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.571547 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -71.497 Base-Backbone interact. energy: -0.054 local terms energy: -77.520458 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -232.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.739688 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.011 local terms energy: -82.098879 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -228.456467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456467 (E_RNA) where: Base-Base interactions energy: -148.205 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.190 local terms energy: -80.060749 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -19.767 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -222.169827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.169827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169827 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.013 local terms energy: -78.578742 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -155.405352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.405352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.405352 (E_RNA) where: Base-Base interactions energy: -87.821 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.160 local terms energy: -67.424336 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -144.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361420 (E_RNA) where: Base-Base interactions energy: -91.226 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.092 local terms energy: -53.043370 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -95.510877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.510877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510877 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -33.803 Base-Backbone interact. energy: -1.497 local terms energy: -60.805492 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -85.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.373184 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.214 local terms energy: -52.304856 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -80.506189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.506189 (E_RNA) where: Base-Base interactions energy: -30.446 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.182 local terms energy: -49.878882 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -243.736361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.736361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.736361 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.061 local terms energy: -85.957857 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.526 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -235.859790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859790 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.046 local terms energy: -81.230071 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -233.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.932593 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.012 local terms energy: -78.180479 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -218.446767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446767 (E_RNA) where: Base-Base interactions energy: -141.665 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.009 local terms energy: -76.772306 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -217.706666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.706666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.706666 (E_RNA) where: Base-Base interactions energy: -137.016 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.007 local terms energy: -80.683510 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -156.495592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.495592 (E_RNA) where: Base-Base interactions energy: -93.242 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.006 local terms energy: -63.248075 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -148.166808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166808 (E_RNA) where: Base-Base interactions energy: -88.153 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.025 local terms energy: -59.988764 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -95.624461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.624461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.624461 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.173 local terms energy: -51.225047 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -85.384310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.384310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.384310 (E_RNA) where: Base-Base interactions energy: -36.923 where: short stacking energy: -29.830 Base-Backbone interact. energy: -0.177 local terms energy: -48.285023 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -74.865819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.865819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.865819 (E_RNA) where: Base-Base interactions energy: -29.538 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.133 local terms energy: -45.194279 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -249.253227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.253227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.253227 (E_RNA) where: Base-Base interactions energy: -164.246 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.005 local terms energy: -85.002167 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -230.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.758838 (E_RNA) where: Base-Base interactions energy: -160.585 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.007 local terms energy: -70.166092 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -20.839 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -234.589167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.589167 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.005 local terms energy: -78.437657 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -24.532 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -218.122122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.122122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.122122 (E_RNA) where: Base-Base interactions energy: -140.130 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.002 local terms energy: -77.989879 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -220.231087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.231087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.231087 (E_RNA) where: Base-Base interactions energy: -140.585 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.117 local terms energy: -79.529658 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -130.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.472049 (E_RNA) where: Base-Base interactions energy: -78.018 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.033 local terms energy: -52.420829 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -163.461415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.461415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.461415 (E_RNA) where: Base-Base interactions energy: -104.353 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.911 local terms energy: -58.197716 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -2.395 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -92.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.614004 (E_RNA) where: Base-Base interactions energy: -37.254 where: short stacking energy: -37.254 Base-Backbone interact. energy: 1.548 local terms energy: -56.907839 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -95.620740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620740 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -20.172 Base-Backbone interact. energy: 0.321 local terms energy: -51.933705 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -85.060932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.060932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.060932 (E_RNA) where: Base-Base interactions energy: -35.905 where: short stacking energy: -30.846 Base-Backbone interact. energy: -0.045 local terms energy: -49.111350 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -233.116144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.116144 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.014 local terms energy: -75.835952 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -23.223 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -235.807241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.807241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807241 (E_RNA) where: Base-Base interactions energy: -159.772 where: short stacking energy: -77.822 Base-Backbone interact. energy: 1.258 local terms energy: -77.292567 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -224.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983755 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.019 local terms energy: -76.982162 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -19.084 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -222.164094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.164094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.164094 (E_RNA) where: Base-Base interactions energy: -145.340 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.100 local terms energy: -76.724358 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -18.191 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -218.027353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.027353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.027353 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.016 local terms energy: -68.469894 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -139.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304544 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.113 local terms energy: -63.469864 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -9.238 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -163.258437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.258437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.258437 (E_RNA) where: Base-Base interactions energy: -97.863 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.039 local terms energy: -65.356452 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -89.608361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.608361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.608361 (E_RNA) where: Base-Base interactions energy: -35.470 where: short stacking energy: -28.461 Base-Backbone interact. energy: -0.529 local terms energy: -53.609007 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -78.538813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.538813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.538813 (E_RNA) where: Base-Base interactions energy: -31.033 where: short stacking energy: -26.382 Base-Backbone interact. energy: 1.060 local terms energy: -48.565088 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -1.337 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -74.589678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.589678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.589678 (E_RNA) where: Base-Base interactions energy: -25.540 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.190 local terms energy: -48.860178 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -11.310 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -244.830924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.830924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.830924 (E_RNA) where: Base-Base interactions energy: -157.220 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.001 local terms energy: -87.609811 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -234.360035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.360035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360035 (E_RNA) where: Base-Base interactions energy: -157.695 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.005 local terms energy: -76.660510 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -225.987974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.987974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.987974 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.009 local terms energy: -75.081918 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -218.501630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.501630 (E_RNA) where: Base-Base interactions energy: -150.382 where: short stacking energy: -68.825 Base-Backbone interact. energy: 1.343 local terms energy: -69.462619 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -217.560266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.560266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.560266 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.128 local terms energy: -75.266893 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -17.327 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -160.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.268893 (E_RNA) where: Base-Base interactions energy: -96.156 where: short stacking energy: -56.018 Base-Backbone interact. energy: 2.180 local terms energy: -66.293214 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -137.426508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.426508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.426508 (E_RNA) where: Base-Base interactions energy: -82.520 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.327 local terms energy: -54.579008 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -93.736722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.736722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.736722 (E_RNA) where: Base-Base interactions energy: -29.504 where: short stacking energy: -29.504 Base-Backbone interact. energy: 0.874 local terms energy: -65.106840 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -82.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.273984 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -22.769 Base-Backbone interact. energy: -0.439 local terms energy: -51.889829 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -73.666733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.666733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.666733 (E_RNA) where: Base-Base interactions energy: -24.538 where: short stacking energy: -24.278 Base-Backbone interact. energy: -0.024 local terms energy: -49.104870 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -1.683 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -239.734404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.734404 (E_RNA) where: Base-Base interactions energy: -156.856 where: short stacking energy: -76.694 Base-Backbone interact. energy: -1.753 local terms energy: -81.125608 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -238.281464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.281464 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.030 local terms energy: -89.507139 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.815 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -230.723989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.723989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.723989 (E_RNA) where: Base-Base interactions energy: -152.539 where: short stacking energy: -70.333 Base-Backbone interact. energy: -0.051 local terms energy: -78.134017 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -221.246147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.246147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.246147 (E_RNA) where: Base-Base interactions energy: -138.986 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.069 local terms energy: -82.190536 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -18.872 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: 50 Temperature: 1.100000 Total energy: -168.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.890631 (E_RNA) where: Base-Base interactions energy: -109.704 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.180 local terms energy: -59.007439 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -204.868247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868247 (E_RNA) where: Base-Base interactions energy: -131.141 where: short stacking energy: -60.371 Base-Backbone interact. energy: -0.002 local terms energy: -73.725591 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -20.551 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: 50 Temperature: 1.200000 Total energy: -173.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.096726 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -46.420 Base-Backbone interact. energy: 0.458 local terms energy: -60.324292 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -16.029 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -87.238622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.238622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.238622 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.110 local terms energy: -55.582773 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -84.749613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.749613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.749613 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -20.803 Base-Backbone interact. energy: -0.147 local terms energy: -38.270589 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -1.810 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -77.632028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.632028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.632028 (E_RNA) where: Base-Base interactions energy: -18.794 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.211 local terms energy: -58.627120 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -7.646 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -238.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.218502 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.017 local terms energy: -81.882014 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -231.272904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.272904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.272904 (E_RNA) where: Base-Base interactions energy: -152.752 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.015 local terms energy: -78.505915 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -219.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835472 (E_RNA) where: Base-Base interactions energy: -140.611 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.264 local terms energy: -78.960307 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -224.864109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.864109 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.016 local terms energy: -72.090399 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -9.535 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -170.724683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.724683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.724683 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -59.129 Base-Backbone interact. energy: -0.106 local terms energy: -64.422367 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -4.516 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -214.032514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.032514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.032514 (E_RNA) where: Base-Base interactions energy: -145.660 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.076 local terms energy: -68.296643 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -182.319581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.319581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.319581 (E_RNA) where: Base-Base interactions energy: -117.542 where: short stacking energy: -52.331 Base-Backbone interact. energy: -0.013 local terms energy: -64.765229 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -10.486 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -91.386021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386021 (E_RNA) where: Base-Base interactions energy: -35.750 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.110 local terms energy: -55.526366 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -6.822 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -89.295790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.295790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.295790 (E_RNA) where: Base-Base interactions energy: -32.868 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.181 local terms energy: -56.247482 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.425348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.425348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.425348 (E_RNA) where: Base-Base interactions energy: -36.365 where: short stacking energy: -32.187 Base-Backbone interact. energy: -0.211 local terms energy: -44.849362 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -244.054982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.054982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.054982 (E_RNA) where: Base-Base interactions energy: -158.637 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.010 local terms energy: -85.408029 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -231.094462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.094462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.094462 (E_RNA) where: Base-Base interactions energy: -151.972 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.089 local terms energy: -79.034206 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -226.419418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.419418 (E_RNA) where: Base-Base interactions energy: -144.787 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.003 local terms energy: -81.630045 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -14.723 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -229.360924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.360924 (E_RNA) where: Base-Base interactions energy: -142.813 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.164 local terms energy: -86.384743 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -22.928 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -216.923722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.923722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.923722 (E_RNA) where: Base-Base interactions energy: -144.839 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.011 local terms energy: -72.072903 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -165.483783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.483783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.483783 (E_RNA) where: Base-Base interactions energy: -95.939 where: short stacking energy: -49.157 Base-Backbone interact. energy: -0.044 local terms energy: -69.501353 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -13.764 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -212.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786203 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.292 local terms energy: -70.600291 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -93.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.867720 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -28.220 Base-Backbone interact. energy: 0.779 local terms energy: -50.420762 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -92.248745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.248745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.248745 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.184 local terms energy: -52.255622 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -4.386 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -77.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.445967 (E_RNA) where: Base-Base interactions energy: -31.173 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.093 local terms energy: -46.180688 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -238.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136436 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.002 local terms energy: -82.237336 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.298 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -227.644300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.644300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.644300 (E_RNA) where: Base-Base interactions energy: -154.998 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.103 local terms energy: -72.542834 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -9.572 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -236.145703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.145703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.145703 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.019 local terms energy: -81.044526 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -9.292 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -222.132921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.132921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.132921 (E_RNA) where: Base-Base interactions energy: -138.796 where: short stacking energy: -58.701 Base-Backbone interact. energy: -0.381 local terms energy: -82.955704 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -219.469874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.469874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469874 (E_RNA) where: Base-Base interactions energy: -142.922 where: short stacking energy: -69.013 Base-Backbone interact. energy: -0.015 local terms energy: -76.532985 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -208.231148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.231148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.231148 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.128 local terms energy: -73.672657 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -146.401832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.401832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.401832 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -42.835 Base-Backbone interact. energy: -0.008 local terms energy: -60.346730 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -83.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.359813 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.250 local terms energy: -47.816565 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -88.270646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.270646 (E_RNA) where: Base-Base interactions energy: -35.305 where: short stacking energy: -35.305 Base-Backbone interact. energy: 0.026 local terms energy: -52.990934 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -71.565738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.565738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.565738 (E_RNA) where: Base-Base interactions energy: -27.214 where: short stacking energy: -26.955 Base-Backbone interact. energy: 0.296 local terms energy: -44.648172 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -239.983782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.983782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.983782 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.091 local terms energy: -79.085368 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -218.225711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225711 (E_RNA) where: Base-Base interactions energy: -144.611 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.023 local terms energy: -73.591102 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.934 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -225.846417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.846417 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -76.165 Base-Backbone interact. energy: 0.735 local terms energy: -73.308217 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -225.573616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.573616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.573616 (E_RNA) where: Base-Base interactions energy: -150.795 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.004 local terms energy: -74.774921 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -228.028922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028922 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -77.833 Base-Backbone interact. energy: 0.876 local terms energy: -79.453333 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.760 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -212.707991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.707991 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -64.300 Base-Backbone interact. energy: -0.021 local terms energy: -71.438879 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -12.204 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -157.046327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.046327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.046327 (E_RNA) where: Base-Base interactions energy: -94.913 where: short stacking energy: -53.740 Base-Backbone interact. energy: -0.010 local terms energy: -62.123260 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -7.795 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -83.748923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.748923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.748923 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -30.953 Base-Backbone interact. energy: 0.718 local terms energy: -52.750902 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -5.345 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -88.785365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.785365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.785365 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.229 local terms energy: -57.498175 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -90.777213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.777213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.777213 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -28.406 Base-Backbone interact. energy: -0.089 local terms energy: -56.652248 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.326 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -244.310272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.310272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.310272 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.021 local terms energy: -83.721995 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.019 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -236.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.453244 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.007 local terms energy: -84.436162 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -231.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.240283 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.018 local terms energy: -79.211120 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -225.973648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.973648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973648 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.994 local terms energy: -77.800018 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.562 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -222.948876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.948876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.948876 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.043 local terms energy: -74.730729 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -19.208 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -213.549591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.549591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.549591 (E_RNA) where: Base-Base interactions energy: -140.024 where: short stacking energy: -68.552 Base-Backbone interact. energy: -0.581 local terms energy: -72.944278 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -158.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.843287 (E_RNA) where: Base-Base interactions energy: -91.012 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.097 local terms energy: -67.734083 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -90.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.346374 (E_RNA) where: Base-Base interactions energy: -37.050 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.007 local terms energy: -53.289698 where: bonds (distance) C4'-P energy: -7.864 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -81.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.561611 (E_RNA) where: Base-Base interactions energy: -30.693 where: short stacking energy: -28.233 Base-Backbone interact. energy: 0.578 local terms energy: -51.446930 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -76.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.503217 (E_RNA) where: Base-Base interactions energy: -32.088 where: short stacking energy: -23.303 Base-Backbone interact. energy: -0.059 local terms energy: -44.355393 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -1.145 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: 56 Temperature: 0.900000 Total energy: -239.266973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.266973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.266973 (E_RNA) where: Base-Base interactions energy: -154.566 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.021 local terms energy: -84.679878 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -230.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.444125 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.031 local terms energy: -76.354486 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -230.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.105410 (E_RNA) where: Base-Base interactions energy: -151.333 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.004 local terms energy: -78.768246 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -7.519 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -225.856311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.856311 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.008 local terms energy: -75.908922 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -222.185158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.185158 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.014 local terms energy: -78.110000 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -219.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524749 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.091 local terms energy: -73.213090 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -103.106261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.106261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.106261 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.116 local terms energy: -54.993042 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -128.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.640745 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -42.525 Base-Backbone interact. energy: -1.350 local terms energy: -59.444802 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -98.026431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.026431 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -38.741 Base-Backbone interact. energy: -0.067 local terms energy: -59.088479 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -99.809143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809143 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -41.688 Base-Backbone interact. energy: -0.069 local terms energy: -58.052814 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -237.249230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.249230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.249230 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -78.510 Base-Backbone interact. energy: 0.820 local terms energy: -86.061152 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -241.835095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.835095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.835095 (E_RNA) where: Base-Base interactions energy: -159.414 where: short stacking energy: -77.863 Base-Backbone interact. energy: -0.021 local terms energy: -82.400015 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -225.886319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.886319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.886319 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.105 local terms energy: -71.824490 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -229.056599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.056599 (E_RNA) where: Base-Base interactions energy: -151.392 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.390 local terms energy: -77.274780 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -223.062637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.062637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.062637 (E_RNA) where: Base-Base interactions energy: -152.448 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.031 local terms energy: -70.583004 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -204.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733556 (E_RNA) where: Base-Base interactions energy: -135.732 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.093 local terms energy: -68.908586 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -111.054907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.054907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.054907 (E_RNA) where: Base-Base interactions energy: -56.384 where: short stacking energy: -33.379 Base-Backbone interact. energy: 1.763 local terms energy: -56.433825 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -110.190727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.190727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.190727 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.661 local terms energy: -65.459571 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -124.582571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.582571 (E_RNA) where: Base-Base interactions energy: -65.533 where: short stacking energy: -31.059 Base-Backbone interact. energy: -0.169 local terms energy: -58.880539 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -82.843158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.843158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.843158 (E_RNA) where: Base-Base interactions energy: -26.090 where: short stacking energy: -26.090 Base-Backbone interact. energy: -0.008 local terms energy: -56.745443 where: bonds (distance) C4'-P energy: -9.568 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -242.569007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569007 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.003 local terms energy: -82.956630 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.997 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -236.892501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.892501 (E_RNA) where: Base-Base interactions energy: -153.188 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.169 local terms energy: -83.536044 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -237.315669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.315669 (E_RNA) where: Base-Base interactions energy: -153.688 where: short stacking energy: -65.808 Base-Backbone interact. energy: -0.036 local terms energy: -83.591276 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -227.943240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.943240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.943240 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.030 local terms energy: -76.945130 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -222.571156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571156 (E_RNA) where: Base-Base interactions energy: -145.003 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.042 local terms energy: -77.526244 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -19.986 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -215.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.127915 (E_RNA) where: Base-Base interactions energy: -143.095 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.089 local terms energy: -71.943713 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.265 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -97.025395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025395 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -37.512 Base-Backbone interact. energy: -0.466 local terms energy: -48.546891 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -96.580101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.580101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.580101 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.361 local terms energy: -60.495493 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -2.699 tors. eta vs tors. theta energy: -6.781 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.668767 (E_RNA) where: Base-Base interactions energy: -38.030 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.270 local terms energy: -52.368537 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -95.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.930609 (E_RNA) where: Base-Base interactions energy: -51.013 where: short stacking energy: -27.419 Base-Backbone interact. energy: 1.943 local terms energy: -46.860799 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -236.598586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.598586 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.002 local terms energy: -76.994602 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.464 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -233.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599703 (E_RNA) where: Base-Base interactions energy: -154.043 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.024 local terms energy: -79.532987 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -238.891685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.891685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.891685 (E_RNA) where: Base-Base interactions energy: -158.084 where: short stacking energy: -69.742 Base-Backbone interact. energy: -0.012 local terms energy: -80.796640 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -222.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753900 (E_RNA) where: Base-Base interactions energy: -145.064 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.003 local terms energy: -77.687093 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -220.094144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094144 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.011 local terms energy: -76.597879 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -228.015476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.015476 (E_RNA) where: Base-Base interactions energy: -150.256 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.008 local terms energy: -77.750931 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -100.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.405360 (E_RNA) where: Base-Base interactions energy: -43.770 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.039 local terms energy: -56.596296 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -80.087277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.087277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.087277 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -26.802 Base-Backbone interact. energy: 1.553 local terms energy: -53.135945 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -89.295020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.295020 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.083 local terms energy: -52.876133 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -5.033 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -11.481 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -71.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.802095 (E_RNA) where: Base-Base interactions energy: -23.201 where: short stacking energy: -17.184 Base-Backbone interact. energy: -0.318 local terms energy: -48.282868 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -238.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.113417 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -74.431 Base-Backbone interact. energy: -0.003 local terms energy: -79.753323 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -242.078746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.078746 (E_RNA) where: Base-Base interactions energy: -155.871 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.002 local terms energy: -86.205464 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -234.476700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.476700 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.093 local terms energy: -79.715560 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -226.378501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.378501 (E_RNA) where: Base-Base interactions energy: -152.943 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.006 local terms energy: -73.429688 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -21.479 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -215.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.599558 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.109 local terms energy: -81.839906 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -18.099 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -207.478706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.478706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.478706 (E_RNA) where: Base-Base interactions energy: -135.688 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.002 local terms energy: -71.789594 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -16.608 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -103.982028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.982028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.982028 (E_RNA) where: Base-Base interactions energy: -43.647 where: short stacking energy: -43.647 Base-Backbone interact. energy: -1.415 local terms energy: -58.920121 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -103.236866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.236866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.236866 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.060 local terms energy: -52.964290 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -77.496103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.496103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.496103 (E_RNA) where: Base-Base interactions energy: -26.248 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.083 local terms energy: -51.165241 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -91.075831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.075831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.075831 (E_RNA) where: Base-Base interactions energy: -33.994 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.190 local terms energy: -56.891706 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -9.051 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: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -249.021374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.021374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.021374 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.001 local terms energy: -89.482960 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -25.638 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: 61 Temperature: 0.950000 Total energy: -236.071754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071754 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -70.859 Base-Backbone interact. energy: 0.940 local terms energy: -82.905686 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.952 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -231.454666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.454666 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -82.374 Base-Backbone interact. energy: -0.014 local terms energy: -79.393574 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -11.821 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -223.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921754 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -70.086 Base-Backbone interact. energy: -0.001 local terms energy: -76.419175 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -11.233 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -208.000932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000932 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.015 local terms energy: -77.110491 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -209.966496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.966496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.966496 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.107 local terms energy: -68.428732 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -117.553036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.553036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.553036 (E_RNA) where: Base-Base interactions energy: -61.201 where: short stacking energy: -32.908 Base-Backbone interact. energy: -0.799 local terms energy: -55.552829 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -95.074207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.074207 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.187 local terms energy: -53.490804 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -93.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.709213 (E_RNA) where: Base-Base interactions energy: -38.758 where: short stacking energy: -35.230 Base-Backbone interact. energy: 0.638 local terms energy: -55.589111 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -1.066 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -122.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.951499 (E_RNA) where: Base-Base interactions energy: -69.540 where: short stacking energy: -30.308 Base-Backbone interact. energy: 0.780 local terms energy: -54.191548 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -238.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678360 (E_RNA) where: Base-Base interactions energy: -151.635 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.007 local terms energy: -87.036361 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.716 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: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -232.133551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.133551 (E_RNA) where: Base-Base interactions energy: -148.720 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.094 local terms energy: -83.319352 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -23.091 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -229.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.375043 (E_RNA) where: Base-Base interactions energy: -150.746 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.044 local terms energy: -78.584299 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -225.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.674439 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.077 local terms energy: -88.067600 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -219.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.450390 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -70.498 Base-Backbone interact. energy: 0.956 local terms energy: -69.860678 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -21.632 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -209.673953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673953 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.024 local terms energy: -68.982314 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -101.617526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.617526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617526 (E_RNA) where: Base-Base interactions energy: -46.419 where: short stacking energy: -40.520 Base-Backbone interact. energy: -0.039 local terms energy: -55.159941 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -90.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.798802 (E_RNA) where: Base-Base interactions energy: -36.301 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.004 local terms energy: -54.493739 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -122.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.222370 (E_RNA) where: Base-Base interactions energy: -65.157 where: short stacking energy: -37.327 Base-Backbone interact. energy: -0.707 local terms energy: -56.357864 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -5.678 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -84.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.508573 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.147 local terms energy: -41.069303 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -241.096963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.096963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.096963 (E_RNA) where: Base-Base interactions energy: -160.716 where: short stacking energy: -63.824 Base-Backbone interact. energy: 0.024 local terms energy: -80.405145 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -235.030784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030784 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.003 local terms energy: -80.360518 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -230.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.007300 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.010 local terms energy: -84.648335 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -229.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.164621 (E_RNA) where: Base-Base interactions energy: -144.345 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.151 local terms energy: -84.668135 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -21.984 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -225.207671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.207671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.207671 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -70.204 Base-Backbone interact. energy: -0.013 local terms energy: -76.973620 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -11.262 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -212.416559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.416559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.416559 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.002 local terms energy: -65.956899 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -8.200 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -93.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.893250 (E_RNA) where: Base-Base interactions energy: -34.909 where: short stacking energy: -33.733 Base-Backbone interact. energy: 0.635 local terms energy: -59.618664 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -115.952623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.952623 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.196 local terms energy: -56.784463 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -0.575 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -100.931487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.931487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.931487 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.053 local terms energy: -55.603816 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.842673 (E_RNA) where: Base-Base interactions energy: -33.101 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.080 local terms energy: -56.662167 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -2.894 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -233.538464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.538464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538464 (E_RNA) where: Base-Base interactions energy: -160.200 where: short stacking energy: -77.644 Base-Backbone interact. energy: -0.011 local terms energy: -73.327128 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -4.914 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -233.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.149344 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -73.994 Base-Backbone interact. energy: -0.050 local terms energy: -79.696604 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -24.824 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -227.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.971147 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.052 local terms energy: -78.026184 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -23.540 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -223.092290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092290 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.077 local terms energy: -79.572179 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -22.126 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -227.067239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.067239 (E_RNA) where: Base-Base interactions energy: -149.240 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.009 local terms energy: -77.818787 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -212.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990353 (E_RNA) where: Base-Base interactions energy: -138.488 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.068 local terms energy: -74.434321 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -132.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.729366 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -42.298 Base-Backbone interact. energy: -0.202 local terms energy: -55.450238 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -83.528317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528317 (E_RNA) where: Base-Base interactions energy: -31.948 where: short stacking energy: -23.091 Base-Backbone interact. energy: -0.307 local terms energy: -51.272798 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 3.061 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -85.096880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.096880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.096880 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -37.778 Base-Backbone interact. energy: -0.032 local terms energy: -47.286642 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -7.426 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -86.221306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.221306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.221306 (E_RNA) where: Base-Base interactions energy: -46.547 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.044 local terms energy: -39.630207 where: bonds (distance) C4'-P energy: -4.930 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -0.131 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -234.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.576367 (E_RNA) where: Base-Base interactions energy: -148.924 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.005 local terms energy: -85.646635 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -23.592 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -235.123615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.123615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.123615 (E_RNA) where: Base-Base interactions energy: -154.192 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.034 local terms energy: -80.897510 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -22.832 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -230.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935668 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -71.383 Base-Backbone interact. energy: 0.143 local terms energy: -75.658812 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -18.655 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -228.564837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.564837 (E_RNA) where: Base-Base interactions energy: -149.068 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.001 local terms energy: -79.496375 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -228.354358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354358 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.045 local terms energy: -83.898596 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -213.694941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.694941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.694941 (E_RNA) where: Base-Base interactions energy: -140.653 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.021 local terms energy: -73.021610 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -11.672 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -92.670823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.670823 (E_RNA) where: Base-Base interactions energy: -30.048 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.414 local terms energy: -62.208438 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -108.474222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.474222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.474222 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.034 local terms energy: -60.949089 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -88.898990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.898990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.898990 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.272 local terms energy: -52.559769 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -84.989749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.989749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.989749 (E_RNA) where: Base-Base interactions energy: -30.047 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.138 local terms energy: -54.805464 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -3.697 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -237.320693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.320693 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.001 local terms energy: -86.169850 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -23.866 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -234.209214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.209214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.209214 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.022 local terms energy: -79.347968 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -231.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256667 (E_RNA) where: Base-Base interactions energy: -147.262 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.401 local terms energy: -83.593709 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -217.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.300597 (E_RNA) where: Base-Base interactions energy: -146.249 where: short stacking energy: -73.065 Base-Backbone interact. energy: -0.021 local terms energy: -71.030299 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -7.623 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -221.828082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828082 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.052 local terms energy: -72.021991 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -225.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.278059 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -74.487 Base-Backbone interact. energy: -0.124 local terms energy: -75.334649 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -13.052 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -101.459330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.459330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.459330 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -33.138 Base-Backbone interact. energy: 0.349 local terms energy: -57.158702 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -6.323 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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -84.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.569735 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.188 local terms energy: -53.727168 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -3.924 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -81.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957273 (E_RNA) where: Base-Base interactions energy: -35.827 where: short stacking energy: -23.302 Base-Backbone interact. energy: -0.327 local terms energy: -45.803302 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -5.909 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -76.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.292213 (E_RNA) where: Base-Base interactions energy: -22.745 where: short stacking energy: -22.233 Base-Backbone interact. energy: -0.211 local terms energy: -53.335726 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -3.153 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -236.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.297113 (E_RNA) where: Base-Base interactions energy: -148.941 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.008 local terms energy: -87.347694 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -20.866 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -229.123461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123461 (E_RNA) where: Base-Base interactions energy: -158.246 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.007 local terms energy: -70.870676 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -234.999503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.999503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.999503 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.029 local terms energy: -85.103516 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -225.228961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.228961 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.034 local terms energy: -70.330275 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -225.749778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.749778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.749778 (E_RNA) where: Base-Base interactions energy: -147.897 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.006 local terms energy: -77.846190 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -206.691568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.691568 (E_RNA) where: Base-Base interactions energy: -131.044 where: short stacking energy: -61.900 Base-Backbone interact. energy: 2.130 local terms energy: -77.778472 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -97.218457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.218457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.218457 (E_RNA) where: Base-Base interactions energy: -40.087 where: short stacking energy: -29.688 Base-Backbone interact. energy: 2.650 local terms energy: -59.781536 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -106.391103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.391103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.391103 (E_RNA) where: Base-Base interactions energy: -51.692 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.277 local terms energy: -54.422089 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -6.941 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930724 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -28.016 Base-Backbone interact. energy: 0.607 local terms energy: -60.930485 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -92.793264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.793264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.793264 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.015 local terms energy: -58.535735 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -9.306 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -238.431123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.431123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.431123 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.003 local terms energy: -81.015135 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -221.384559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.384559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384559 (E_RNA) where: Base-Base interactions energy: -142.185 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.065 local terms energy: -79.134594 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -227.005114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.005114 (E_RNA) where: Base-Base interactions energy: -146.604 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.235 local terms energy: -80.165486 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -22.565 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -213.562304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562304 (E_RNA) where: Base-Base interactions energy: -136.419 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.021 local terms energy: -77.121938 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.977 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -232.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360545 (E_RNA) where: Base-Base interactions energy: -150.410 where: short stacking energy: -67.186 Base-Backbone interact. energy: -0.078 local terms energy: -81.873307 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -18.818 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -212.123176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.123176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.123176 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -69.668 Base-Backbone interact. energy: 2.030 local terms energy: -75.438568 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -89.045764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045764 (E_RNA) where: Base-Base interactions energy: -31.473 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.132 local terms energy: -57.440048 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -4.928 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -96.325687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.325687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.325687 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -27.453 Base-Backbone interact. energy: -0.277 local terms energy: -54.961569 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -91.034571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034571 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -32.269 Base-Backbone interact. energy: 0.068 local terms energy: -57.868358 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -74.605060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.605060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.605060 (E_RNA) where: Base-Base interactions energy: -27.524 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.135 local terms energy: -46.946093 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -1.207 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -237.651966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.651966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.651966 (E_RNA) where: Base-Base interactions energy: -152.213 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.003 local terms energy: -85.435405 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -231.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214897 (E_RNA) where: Base-Base interactions energy: -148.212 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.090 local terms energy: -82.913100 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -227.771905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.771905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.771905 (E_RNA) where: Base-Base interactions energy: -149.339 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.081 local terms energy: -78.351737 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -230.224052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.224052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.224052 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.007 local terms energy: -76.119494 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -218.257557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257557 (E_RNA) where: Base-Base interactions energy: -145.714 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.045 local terms energy: -72.498621 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -19.320 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -209.504799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.504799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.504799 (E_RNA) where: Base-Base interactions energy: -139.326 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.018 local terms energy: -70.161393 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -113.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.029895 (E_RNA) where: Base-Base interactions energy: -61.872 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.212 local terms energy: -50.946543 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -91.572912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572912 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -37.141 Base-Backbone interact. energy: -1.120 local terms energy: -47.552766 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -85.875825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.875825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.875825 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.202 local terms energy: -49.646382 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -85.416807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.416807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.416807 (E_RNA) where: Base-Base interactions energy: -28.483 where: short stacking energy: -28.483 Base-Backbone interact. energy: -0.172 local terms energy: -56.761406 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -2.580 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -239.884945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.884945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.884945 (E_RNA) where: Base-Base interactions energy: -157.802 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.003 local terms energy: -82.080017 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -24.124 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -234.556311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556311 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.010 local terms energy: -77.164632 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -21.243 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -227.396359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.396359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.396359 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.003 local terms energy: -75.374802 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -22.944 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -228.014165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.014165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.014165 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.094 local terms energy: -78.385826 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -228.363581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.363581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.363581 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.006 local terms energy: -79.714014 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -217.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.411111 (E_RNA) where: Base-Base interactions energy: -143.136 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.012 local terms energy: -74.263796 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -93.884579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.884579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.884579 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.171 local terms energy: -61.419964 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -84.616555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.616555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.616555 (E_RNA) where: Base-Base interactions energy: -27.803 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.187 local terms energy: -56.626226 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -2.642 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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -78.422290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.422290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.422290 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -29.267 Base-Backbone interact. energy: 2.467 local terms energy: -44.420168 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -0.830 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -75.657074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.657074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.657074 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -21.849 Base-Backbone interact. energy: -0.419 local terms energy: -53.388134 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -239.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.118827 (E_RNA) where: Base-Base interactions energy: -159.163 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.152 local terms energy: -79.803856 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -234.217081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.217081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.217081 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.051 local terms energy: -83.454234 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -225.537873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.537873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537873 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.001 local terms energy: -78.727535 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -229.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.304629 (E_RNA) where: Base-Base interactions energy: -152.035 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.007 local terms energy: -77.263026 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -21.208 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -224.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202680 (E_RNA) where: Base-Base interactions energy: -144.537 where: short stacking energy: -68.302 Base-Backbone interact. energy: -0.001 local terms energy: -79.665138 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -219.108407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.108407 (E_RNA) where: Base-Base interactions energy: -139.235 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.036 local terms energy: -79.837415 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -84.459123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459123 (E_RNA) where: Base-Base interactions energy: -32.335 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.092 local terms energy: -52.031701 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -92.880539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880539 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.095 local terms energy: -49.113391 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -87.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.681272 (E_RNA) where: Base-Base interactions energy: -34.564 where: short stacking energy: -31.744 Base-Backbone interact. energy: 0.335 local terms energy: -53.452504 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -77.585170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.585170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.585170 (E_RNA) where: Base-Base interactions energy: -23.667 where: short stacking energy: -22.907 Base-Backbone interact. energy: -0.132 local terms energy: -53.786105 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 1.036 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -241.250035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.250035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.250035 (E_RNA) where: Base-Base interactions energy: -158.104 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.010 local terms energy: -83.136825 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -233.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930572 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -74.348 Base-Backbone interact. energy: -0.002 local terms energy: -81.383493 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -230.381806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381806 (E_RNA) where: Base-Base interactions energy: -150.617 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.022 local terms energy: -79.742798 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -217.827760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.827760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827760 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.019 local terms energy: -73.913592 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.963 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -228.395199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.395199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.395199 (E_RNA) where: Base-Base interactions energy: -152.501 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.005 local terms energy: -75.889621 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -21.836 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -220.747798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.747798 (E_RNA) where: Base-Base interactions energy: -140.771 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.110 local terms energy: -79.866230 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -90.764575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.764575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.764575 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -34.133 Base-Backbone interact. energy: -0.336 local terms energy: -56.695724 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -100.097389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.097389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.097389 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -39.345 Base-Backbone interact. energy: 0.537 local terms energy: -57.697160 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -6.134 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -83.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.461358 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.057 local terms energy: -52.862322 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -74.848034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.848034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.848034 (E_RNA) where: Base-Base interactions energy: -26.112 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.018 local terms energy: -48.717245 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -5.520 flat angles P-C4'-P energy: -10.466 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -242.729264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.729264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.729264 (E_RNA) where: Base-Base interactions energy: -161.853 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.021 local terms energy: -80.855081 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -21.672 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -233.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.944552 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.035 local terms energy: -85.394271 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -234.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384633 (E_RNA) where: Base-Base interactions energy: -158.502 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.002 local terms energy: -75.879833 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -225.830638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830638 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.005 local terms energy: -80.520049 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -215.605807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.605807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.605807 (E_RNA) where: Base-Base interactions energy: -138.455 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.012 local terms energy: -77.138503 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -205.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.520871 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.029 local terms energy: -67.648689 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -100.814963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.814963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814963 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -32.559 Base-Backbone interact. energy: -0.252 local terms energy: -65.893060 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -88.588932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.588932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.588932 (E_RNA) where: Base-Base interactions energy: -38.609 where: short stacking energy: -38.439 Base-Backbone interact. energy: -0.036 local terms energy: -49.944204 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -74.286937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.286937 (E_RNA) where: Base-Base interactions energy: -22.805 where: short stacking energy: -12.989 Base-Backbone interact. energy: -0.630 local terms energy: -50.851973 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: 2.603 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -80.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.884289 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.079 local terms energy: -44.680632 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -9.657 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -1.760 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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -237.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.434817 (E_RNA) where: Base-Base interactions energy: -148.756 where: short stacking energy: -73.441 Base-Backbone interact. energy: -0.032 local terms energy: -88.647234 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -235.140336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.140336 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.058 local terms energy: -79.471277 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -231.852623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.852623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.852623 (E_RNA) where: Base-Base interactions energy: -152.315 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.094 local terms energy: -79.443777 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -223.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981050 (E_RNA) where: Base-Base interactions energy: -144.288 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.001 local terms energy: -79.692849 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -12.063 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -207.042137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042137 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.166 local terms energy: -67.452333 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -216.940916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940916 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.168 local terms energy: -73.492382 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -8.845 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -107.483027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483027 (E_RNA) where: Base-Base interactions energy: -47.462 where: short stacking energy: -42.155 Base-Backbone interact. energy: -0.127 local terms energy: -59.894139 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -93.446149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.446149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.446149 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -30.879 Base-Backbone interact. energy: 0.357 local terms energy: -53.993651 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -74.075339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.075339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.075339 (E_RNA) where: Base-Base interactions energy: -25.612 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.198 local terms energy: -48.265529 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -90.628219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.628219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.628219 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.891 local terms energy: -52.908769 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -233.738924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.738924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738924 (E_RNA) where: Base-Base interactions energy: -161.154 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.018 local terms energy: -72.566949 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -6.348 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -231.813069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813069 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.099 local terms energy: -83.043532 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -224.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.051158 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.017 local terms energy: -78.664516 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -229.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007869 (E_RNA) where: Base-Base interactions energy: -152.081 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.002 local terms energy: -76.925338 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -21.727 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -164.879769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.879769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.879769 (E_RNA) where: Base-Base interactions energy: -92.305 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.103 local terms energy: -72.471387 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -219.237647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.237647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.237647 (E_RNA) where: Base-Base interactions energy: -143.377 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.015 local terms energy: -75.846381 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -83.833400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833400 (E_RNA) where: Base-Base interactions energy: -22.931 where: short stacking energy: -22.931 Base-Backbone interact. energy: -0.113 local terms energy: -60.789406 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -6.717 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -120.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.832249 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.073 local terms energy: -54.993902 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -8.636 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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -92.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.674615 (E_RNA) where: Base-Base interactions energy: -26.798 where: short stacking energy: -26.798 Base-Backbone interact. energy: 0.486 local terms energy: -66.362610 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -9.115 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -90.999500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.999500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.999500 (E_RNA) where: Base-Base interactions energy: -35.479 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.270 local terms energy: -55.250089 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -241.932539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.932539 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.008 local terms energy: -84.684566 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.073 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -239.235290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.235290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.235290 (E_RNA) where: Base-Base interactions energy: -158.237 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.006 local terms energy: -80.991838 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -230.407988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.407988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.407988 (E_RNA) where: Base-Base interactions energy: -149.724 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.004 local terms energy: -80.679139 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -20.397 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -222.963636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.963636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.963636 (E_RNA) where: Base-Base interactions energy: -150.835 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.000 local terms energy: -72.128305 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -8.076 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -223.576118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.576118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.576118 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.014 local terms energy: -75.830836 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -159.438900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.438900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.438900 (E_RNA) where: Base-Base interactions energy: -95.275 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.334 local terms energy: -63.829888 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -125.780056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.780056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.780056 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.238 local terms energy: -53.872898 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -0.115 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -101.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.910177 (E_RNA) where: Base-Base interactions energy: -37.869 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.211 local terms energy: -63.830293 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -87.248459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.248459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.248459 (E_RNA) where: Base-Base interactions energy: -29.328 where: short stacking energy: -29.328 Base-Backbone interact. energy: -0.004 local terms energy: -57.916371 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -79.813791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.813791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.813791 (E_RNA) where: Base-Base interactions energy: -26.985 where: short stacking energy: -26.985 Base-Backbone interact. energy: -0.198 local terms energy: -52.630503 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -240.093122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.093122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093122 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.024 local terms energy: -84.640810 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -230.096305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.096305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.096305 (E_RNA) where: Base-Base interactions energy: -149.169 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.053 local terms energy: -80.874057 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -237.143337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.143337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.143337 (E_RNA) where: Base-Base interactions energy: -157.273 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.059 local terms energy: -79.811656 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -232.072458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.072458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.072458 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.001 local terms energy: -80.097337 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -212.548339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548339 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.002 local terms energy: -75.792914 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -96.517286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.517286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.517286 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -41.506 Base-Backbone interact. energy: 0.093 local terms energy: -55.392839 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -161.067598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.067598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.067598 (E_RNA) where: Base-Base interactions energy: -106.032 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.178 local terms energy: -54.857933 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -5.268 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -15.327 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -92.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.627105 (E_RNA) where: Base-Base interactions energy: -35.757 where: short stacking energy: -22.038 Base-Backbone interact. energy: -0.085 local terms energy: -56.785139 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -89.040187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.040187 (E_RNA) where: Base-Base interactions energy: -29.942 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.062 local terms energy: -59.035861 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.699 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: 77 Temperature: 1.350000 Total energy: -79.549478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.549478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.549478 (E_RNA) where: Base-Base interactions energy: -31.079 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.170 local terms energy: -48.300784 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -239.292172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.292172 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.001 local terms energy: -84.813654 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -24.027 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -237.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.569723 (E_RNA) where: Base-Base interactions energy: -156.697 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.052 local terms energy: -80.821362 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -22.826 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -221.926052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926052 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.004 local terms energy: -75.040759 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.565 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -226.114665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.114665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.114665 (E_RNA) where: Base-Base interactions energy: -149.566 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.007 local terms energy: -76.541599 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -219.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.460558 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -61.341 Base-Backbone interact. energy: 0.038 local terms energy: -79.390080 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -105.446032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.446032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.446032 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.107 local terms energy: -57.805991 where: bonds (distance) C4'-P energy: -4.228 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -167.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.358956 (E_RNA) where: Base-Base interactions energy: -100.564 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.108 local terms energy: -66.686597 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -15.219 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: 78 Temperature: 1.250000 Total energy: -146.341488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.341488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341488 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -43.616 Base-Backbone interact. energy: 1.440 local terms energy: -62.465049 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -5.533 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -84.739108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.739108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.739108 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -34.502 Base-Backbone interact. energy: 0.072 local terms energy: -45.496217 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -78.415435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.415435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.415435 (E_RNA) where: Base-Base interactions energy: -26.558 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.057 local terms energy: -51.799749 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.844 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -241.707058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.707058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.707058 (E_RNA) where: Base-Base interactions energy: -161.134 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.008 local terms energy: -80.564791 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -238.068336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.068336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.068336 (E_RNA) where: Base-Base interactions energy: -156.058 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.002 local terms energy: -82.007561 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -228.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.497449 (E_RNA) where: Base-Base interactions energy: -152.256 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.093 local terms energy: -76.147966 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -10.547 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -222.302737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.302737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.302737 (E_RNA) where: Base-Base interactions energy: -143.675 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.477 local terms energy: -78.150521 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -20.123 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -221.081978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.081978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.081978 (E_RNA) where: Base-Base interactions energy: -145.617 where: short stacking energy: -74.735 Base-Backbone interact. energy: 0.499 local terms energy: -75.963629 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -19.821 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -164.546579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.546579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.546579 (E_RNA) where: Base-Base interactions energy: -103.957 where: short stacking energy: -54.515 Base-Backbone interact. energy: -0.056 local terms energy: -60.534018 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -97.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.611520 (E_RNA) where: Base-Base interactions energy: -37.949 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.132 local terms energy: -59.530249 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -107.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.071990 (E_RNA) where: Base-Base interactions energy: -56.480 where: short stacking energy: -38.979 Base-Backbone interact. energy: -1.157 local terms energy: -49.434549 where: bonds (distance) C4'-P energy: -7.395 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -135.147415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.147415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.147415 (E_RNA) where: Base-Base interactions energy: -77.866 where: short stacking energy: -37.390 Base-Backbone interact. energy: -0.265 local terms energy: -57.016229 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -77.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.628319 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -26.192 Base-Backbone interact. energy: 1.119 local terms energy: -43.635991 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -243.694106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694106 (E_RNA) where: Base-Base interactions energy: -158.789 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.018 local terms energy: -84.887416 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -14.443 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -230.451797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.451797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.451797 (E_RNA) where: Base-Base interactions energy: -145.568 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.000 local terms energy: -84.883483 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -226.507384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.507384 (E_RNA) where: Base-Base interactions energy: -154.288 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.050 local terms energy: -72.169063 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -11.430 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -220.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.262625 (E_RNA) where: Base-Base interactions energy: -143.891 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.229 local terms energy: -76.142475 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -18.963 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -218.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446752 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.014 local terms energy: -70.583290 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -177.206982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.206982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.206982 (E_RNA) where: Base-Base interactions energy: -112.816 where: short stacking energy: -45.415 Base-Backbone interact. energy: -0.301 local terms energy: -64.090063 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -8.348 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -99.283153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.283153 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.061 local terms energy: -57.432782 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -4.767 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -98.228134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.228134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.228134 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -39.410 Base-Backbone interact. energy: 0.304 local terms energy: -56.065546 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -148.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.093697 (E_RNA) where: Base-Base interactions energy: -91.271 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.126 local terms energy: -56.696509 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -84.729892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.729892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.729892 (E_RNA) where: Base-Base interactions energy: -28.947 where: short stacking energy: -16.351 Base-Backbone interact. energy: -0.182 local terms energy: -55.601273 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -239.369429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.369429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.369429 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.004 local terms energy: -80.703725 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -23.098 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -225.806660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.806660 (E_RNA) where: Base-Base interactions energy: -149.874 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.082 local terms energy: -75.850564 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -235.093631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.093631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.093631 (E_RNA) where: Base-Base interactions energy: -146.285 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.051 local terms energy: -88.756942 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -221.804161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.804161 (E_RNA) where: Base-Base interactions energy: -139.761 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.005 local terms energy: -82.038177 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -10.381 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -217.971675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971675 (E_RNA) where: Base-Base interactions energy: -136.065 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.087 local terms energy: -81.819607 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -149.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.116304 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.138 local terms energy: -64.851549 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -99.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.339067 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -24.826 Base-Backbone interact. energy: 0.190 local terms energy: -49.771758 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -117.586593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.586593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.586593 (E_RNA) where: Base-Base interactions energy: -62.572 where: short stacking energy: -37.804 Base-Backbone interact. energy: -0.038 local terms energy: -54.977566 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -6.094 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -81.803487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.803487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.803487 (E_RNA) where: Base-Base interactions energy: -28.636 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.074 local terms energy: -53.093774 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -8.103 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -72.961692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.961692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.961692 (E_RNA) where: Base-Base interactions energy: -24.578 where: short stacking energy: -18.337 Base-Backbone interact. energy: -0.845 local terms energy: -47.539086 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -237.831835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.831835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.831835 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.003 local terms energy: -85.661657 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -239.647389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.647389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.647389 (E_RNA) where: Base-Base interactions energy: -161.607 where: short stacking energy: -73.429 Base-Backbone interact. energy: -0.003 local terms energy: -78.036934 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -22.619 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -232.966798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.966798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.966798 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.008 local terms energy: -84.571997 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -221.821768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821768 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.022 local terms energy: -76.978813 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -22.971 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -218.391113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.391113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.391113 (E_RNA) where: Base-Base interactions energy: -143.360 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.024 local terms energy: -75.006414 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -21.157 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -139.810985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.810985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.810985 (E_RNA) where: Base-Base interactions energy: -82.748 where: short stacking energy: -41.421 Base-Backbone interact. energy: 0.442 local terms energy: -57.504272 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -6.879 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -125.458174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.458174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.458174 (E_RNA) where: Base-Base interactions energy: -69.979 where: short stacking energy: -39.566 Base-Backbone interact. energy: 0.877 local terms energy: -56.356052 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -98.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.059237 (E_RNA) where: Base-Base interactions energy: -49.225 where: short stacking energy: -20.885 Base-Backbone interact. energy: 0.289 local terms energy: -49.123537 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -83.975331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.975331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.975331 (E_RNA) where: Base-Base interactions energy: -29.777 where: short stacking energy: -27.131 Base-Backbone interact. energy: -0.378 local terms energy: -53.820446 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -75.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.631811 (E_RNA) where: Base-Base interactions energy: -24.039 where: short stacking energy: -24.039 Base-Backbone interact. energy: 0.023 local terms energy: -51.615674 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -238.845756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.845756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845756 (E_RNA) where: Base-Base interactions energy: -160.876 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.544 local terms energy: -77.426348 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.808 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -235.633497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.633497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.633497 (E_RNA) where: Base-Base interactions energy: -160.804 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.049 local terms energy: -74.781210 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -21.925 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -230.480075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.480075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.480075 (E_RNA) where: Base-Base interactions energy: -149.738 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.003 local terms energy: -80.738978 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -224.674129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674129 (E_RNA) where: Base-Base interactions energy: -151.339 where: short stacking energy: -77.561 Base-Backbone interact. energy: 0.036 local terms energy: -73.371622 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -23.970 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -213.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796918 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.053 local terms energy: -68.573476 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -147.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.060521 (E_RNA) where: Base-Base interactions energy: -88.482 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.300 local terms energy: -58.278602 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -123.564311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.564311 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.024 local terms energy: -54.600297 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -10.144 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -90.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.994826 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.146 local terms energy: -55.274300 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -83.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.866542 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -32.347 Base-Backbone interact. energy: 3.860 local terms energy: -50.460476 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -73.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.198530 (E_RNA) where: Base-Base interactions energy: -22.207 where: short stacking energy: -10.023 Base-Backbone interact. energy: -0.510 local terms energy: -50.481676 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -6.347 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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -231.573282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.573282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.573282 (E_RNA) where: Base-Base interactions energy: -151.960 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.008 local terms energy: -79.604684 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -234.533110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.533110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.533110 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.001 local terms energy: -79.808608 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -230.580533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.580533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.580533 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.021 local terms energy: -79.246976 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -216.685556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.685556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.685556 (E_RNA) where: Base-Base interactions energy: -144.533 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.054 local terms energy: -72.098956 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -226.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334735 (E_RNA) where: Base-Base interactions energy: -150.741 where: short stacking energy: -70.379 Base-Backbone interact. energy: -0.007 local terms energy: -75.586923 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -154.354831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.354831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.354831 (E_RNA) where: Base-Base interactions energy: -93.247 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.076 local terms energy: -61.032507 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -135.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.672287 (E_RNA) where: Base-Base interactions energy: -84.631 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.085 local terms energy: -50.956058 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -80.371153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.371153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.371153 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -16.533 Base-Backbone interact. energy: 0.851 local terms energy: -50.899208 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -80.803139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.803139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.803139 (E_RNA) where: Base-Base interactions energy: -26.169 where: short stacking energy: -21.901 Base-Backbone interact. energy: 1.180 local terms energy: -55.813934 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -2.337 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -76.467101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.467101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.467101 (E_RNA) where: Base-Base interactions energy: -34.549 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.252 local terms energy: -41.666211 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: 1.932 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -241.039582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.039582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.039582 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.007 local terms energy: -81.896432 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.431 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -226.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150750 (E_RNA) where: Base-Base interactions energy: -145.873 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.047 local terms energy: -80.231553 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -11.479 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -237.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.299779 (E_RNA) where: Base-Base interactions energy: -152.845 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.005 local terms energy: -84.449459 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -22.110 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: 85 Temperature: 1.050000 Total energy: -222.095221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.095221 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -65.616 Base-Backbone interact. energy: -0.128 local terms energy: -75.289118 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -21.044 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: 85 Temperature: 1.100000 Total energy: -215.037554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.037554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.037554 (E_RNA) where: Base-Base interactions energy: -141.223 where: short stacking energy: -67.167 Base-Backbone interact. energy: 0.248 local terms energy: -74.062957 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -146.104400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.104400 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -35.041 Base-Backbone interact. energy: 0.950 local terms energy: -66.614061 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -10.472 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -146.160451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.160451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.160451 (E_RNA) where: Base-Base interactions energy: -92.614 where: short stacking energy: -51.506 Base-Backbone interact. energy: -0.016 local terms energy: -53.531249 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -107.292492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.292492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.292492 (E_RNA) where: Base-Base interactions energy: -50.334 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.582 local terms energy: -56.375607 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -80.632922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.632922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.632922 (E_RNA) where: Base-Base interactions energy: -25.107 where: short stacking energy: -23.265 Base-Backbone interact. energy: -0.240 local terms energy: -55.286387 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -2.043 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -84.481892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.481892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.481892 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.134 local terms energy: -46.092444 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -245.440601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.440601 (E_RNA) where: Base-Base interactions energy: -159.667 where: short stacking energy: -75.228 Base-Backbone interact. energy: -0.008 local terms energy: -85.765786 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.016 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -235.183375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.183375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183375 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.003 local terms energy: -78.516075 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -11.479 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -229.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.411906 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.001 local terms energy: -79.207280 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -224.826162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.826162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.826162 (E_RNA) where: Base-Base interactions energy: -143.951 where: short stacking energy: -71.708 Base-Backbone interact. energy: -0.014 local terms energy: -80.861362 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -219.768563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768563 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.067 local terms energy: -72.954718 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -155.737489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.737489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737489 (E_RNA) where: Base-Base interactions energy: -91.516 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.118 local terms energy: -64.103233 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -145.536828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.536828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.536828 (E_RNA) where: Base-Base interactions energy: -82.540 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.043 local terms energy: -62.953790 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -101.548877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.548877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548877 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -37.590 Base-Backbone interact. energy: 1.420 local terms energy: -50.918493 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -82.077282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.077282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.077282 (E_RNA) where: Base-Base interactions energy: -34.009 where: short stacking energy: -22.360 Base-Backbone interact. energy: 0.818 local terms energy: -48.885871 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -80.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.513115 (E_RNA) where: Base-Base interactions energy: -29.073 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.169 local terms energy: -51.270456 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -2.331 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -242.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.485961 (E_RNA) where: Base-Base interactions energy: -154.851 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.005 local terms energy: -87.629616 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -233.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.361274 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.014 local terms energy: -84.351278 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -229.211555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211555 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.023 local terms energy: -73.386837 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.975 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -219.398302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398302 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.084 local terms energy: -77.948476 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -220.679391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.679391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.679391 (E_RNA) where: Base-Base interactions energy: -143.386 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.084 local terms energy: -77.209811 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -153.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.011163 (E_RNA) where: Base-Base interactions energy: -92.287 where: short stacking energy: -43.914 Base-Backbone interact. energy: 0.410 local terms energy: -61.134641 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -153.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.422827 (E_RNA) where: Base-Base interactions energy: -90.290 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.258 local terms energy: -62.874676 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -85.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.042215 (E_RNA) where: Base-Base interactions energy: -38.414 where: short stacking energy: -38.117 Base-Backbone interact. energy: 0.739 local terms energy: -47.366827 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -4.827 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -114.267010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.267010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.267010 (E_RNA) where: Base-Base interactions energy: -61.656 where: short stacking energy: -23.703 Base-Backbone interact. energy: -0.317 local terms energy: -52.294591 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -0.291 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -84.248681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.248681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.248681 (E_RNA) where: Base-Base interactions energy: -33.111 where: short stacking energy: -34.068 Base-Backbone interact. energy: 1.386 local terms energy: -52.523911 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -235.798311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.798311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.798311 (E_RNA) where: Base-Base interactions energy: -152.188 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.004 local terms energy: -83.606332 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -240.042334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.042334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.042334 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.001 local terms energy: -84.177504 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -223.166298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166298 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.006 local terms energy: -71.501587 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -224.504088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.504088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.504088 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.030 local terms energy: -72.824985 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -220.330743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330743 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.188 local terms energy: -77.150308 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -146.039382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.039382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.039382 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -43.598 Base-Backbone interact. energy: -0.430 local terms energy: -55.986603 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -165.732344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.732344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.732344 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.120 local terms energy: -66.393031 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -87.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.703957 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -22.482 Base-Backbone interact. energy: -1.050 local terms energy: -55.473537 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -98.329409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.329409 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.045 local terms energy: -60.961919 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -107.335170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.335170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335170 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -30.297 Base-Backbone interact. energy: 0.800 local terms energy: -52.680638 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -237.535062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.535062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.535062 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.297 local terms energy: -81.917198 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.668 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -239.661476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.661476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.661476 (E_RNA) where: Base-Base interactions energy: -155.648 where: short stacking energy: -75.870 Base-Backbone interact. energy: 0.310 local terms energy: -84.323299 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -228.653749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.653749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.653749 (E_RNA) where: Base-Base interactions energy: -152.015 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.046 local terms energy: -76.593458 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -227.833940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833940 (E_RNA) where: Base-Base interactions energy: -154.231 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.009 local terms energy: -73.594155 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -8.294 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -230.115640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.115640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.115640 (E_RNA) where: Base-Base interactions energy: -147.796 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.139 local terms energy: -82.180871 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -25.145 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -162.460993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.460993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.460993 (E_RNA) where: Base-Base interactions energy: -99.439 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.167 local terms energy: -62.854520 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -163.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.758796 (E_RNA) where: Base-Base interactions energy: -97.265 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.093 local terms energy: -66.400544 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -88.297194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.297194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.297194 (E_RNA) where: Base-Base interactions energy: -35.964 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.156 local terms energy: -52.177560 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -85.859817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.859817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.859817 (E_RNA) where: Base-Base interactions energy: -36.553 where: short stacking energy: -21.819 Base-Backbone interact. energy: -0.337 local terms energy: -48.969974 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -91.484217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.484217 (E_RNA) where: Base-Base interactions energy: -39.868 where: short stacking energy: -28.733 Base-Backbone interact. energy: 2.309 local terms energy: -53.924934 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -236.638357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.638357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.638357 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.003 local terms energy: -85.340094 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -230.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.166998 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -73.833 Base-Backbone interact. energy: 0.445 local terms energy: -76.519446 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -20.364 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -231.950927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.950927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.950927 (E_RNA) where: Base-Base interactions energy: -156.486 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.014 local terms energy: -75.451282 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -232.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424806 (E_RNA) where: Base-Base interactions energy: -155.683 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.848 local terms energy: -75.893815 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -8.441 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -172.062896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.062896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.062896 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.005 local terms energy: -71.568357 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.256 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -224.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.469453 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.109 local terms energy: -75.988017 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -152.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.136191 (E_RNA) where: Base-Base interactions energy: -87.178 where: short stacking energy: -39.380 Base-Backbone interact. energy: -1.193 local terms energy: -63.765687 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -8.537 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -96.981460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.981460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.981460 (E_RNA) where: Base-Base interactions energy: -36.191 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.123 local terms energy: -60.667149 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -86.218790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.218790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.218790 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.949 local terms energy: -48.817716 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -82.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.625532 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.102 local terms energy: -54.112520 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -7.443 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -236.320389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.320389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.320389 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.124 local terms energy: -82.037689 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -229.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.200333 (E_RNA) where: Base-Base interactions energy: -151.177 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.006 local terms energy: -78.017336 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -20.311 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -229.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.241890 (E_RNA) where: Base-Base interactions energy: -150.122 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.003 local terms energy: -79.117026 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -18.870 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -224.453211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.453211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.453211 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -67.073 Base-Backbone interact. energy: 0.271 local terms energy: -79.242149 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -165.929584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.929584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.929584 (E_RNA) where: Base-Base interactions energy: -102.365 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.187 local terms energy: -63.378006 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -215.149096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.149096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.149096 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.412 local terms energy: -74.778380 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.541 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: 91 Temperature: 1.200000 Total energy: -162.162300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.162300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.162300 (E_RNA) where: Base-Base interactions energy: -100.587 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.059 local terms energy: -61.516145 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -16.066 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: 91 Temperature: 1.250000 Total energy: -82.053716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.053716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.053716 (E_RNA) where: Base-Base interactions energy: -31.466 where: short stacking energy: -28.901 Base-Backbone interact. energy: 0.205 local terms energy: -50.792571 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -90.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.548111 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.265 local terms energy: -57.228806 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -75.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.374983 (E_RNA) where: Base-Base interactions energy: -25.679 where: short stacking energy: -24.928 Base-Backbone interact. energy: 0.096 local terms energy: -49.791933 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -241.256181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256181 (E_RNA) where: Base-Base interactions energy: -161.932 where: short stacking energy: -76.088 Base-Backbone interact. energy: 0.577 local terms energy: -79.901271 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -230.741573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.741573 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.006 local terms energy: -78.204179 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.934 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -229.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.291854 (E_RNA) where: Base-Base interactions energy: -150.974 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.009 local terms energy: -78.309063 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -9.361 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -220.775992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.775992 (E_RNA) where: Base-Base interactions energy: -153.983 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.250 local terms energy: -66.543766 where: bonds (distance) C4'-P energy: -7.296 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.842 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: 92 Temperature: 1.100000 Total energy: -221.099308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.099308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.099308 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.078 local terms energy: -72.938380 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -151.630705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.630705 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.101 local terms energy: -64.644521 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -168.460741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.460741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.460741 (E_RNA) where: Base-Base interactions energy: -95.483 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.232 local terms energy: -72.745778 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -85.307323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.307323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.307323 (E_RNA) where: Base-Base interactions energy: -30.176 where: short stacking energy: -30.176 Base-Backbone interact. energy: -0.177 local terms energy: -54.954328 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -98.167600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.167600 (E_RNA) where: Base-Base interactions energy: -36.627 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.453 local terms energy: -61.087454 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -9.443 flat angles P-C4'-P energy: -9.215 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: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -93.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.052731 (E_RNA) where: Base-Base interactions energy: -50.789 where: short stacking energy: -19.470 Base-Backbone interact. energy: -0.224 local terms energy: -42.040017 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -9.717 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -242.107437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107437 (E_RNA) where: Base-Base interactions energy: -158.524 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.036 local terms energy: -83.547730 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -22.430 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -233.181213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.181213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.181213 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.012 local terms energy: -81.210521 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -232.621713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.621713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.621713 (E_RNA) where: Base-Base interactions energy: -150.692 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.001 local terms energy: -81.929110 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -12.874 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -222.820875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820875 (E_RNA) where: Base-Base interactions energy: -151.165 where: short stacking energy: -70.275 Base-Backbone interact. energy: -0.010 local terms energy: -71.645907 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -213.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.096479 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.099 local terms energy: -68.912472 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -18.974 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -157.704016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.704016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.704016 (E_RNA) where: Base-Base interactions energy: -93.786 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.155 local terms energy: -63.763196 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -12.127 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -162.657532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.657532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.657532 (E_RNA) where: Base-Base interactions energy: -95.085 where: short stacking energy: -55.317 Base-Backbone interact. energy: 0.007 local terms energy: -67.580006 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -12.969 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -87.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.127175 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.107 local terms energy: -48.328910 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -2.871 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -81.354474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.354474 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.033 local terms energy: -51.993034 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -5.230 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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -80.382732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.382732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.382732 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.277 local terms energy: -44.923991 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -2.219 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -238.130517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.130517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.130517 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -74.384 Base-Backbone interact. energy: 0.454 local terms energy: -88.286225 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -232.860346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860346 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -73.219 Base-Backbone interact. energy: 0.269 local terms energy: -82.732963 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -233.987231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.987231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.987231 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.006 local terms energy: -81.221296 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.946 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -226.850028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.850028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.850028 (E_RNA) where: Base-Base interactions energy: -152.216 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.006 local terms energy: -74.627807 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -20.343 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -210.005671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.005671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005671 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.100 local terms energy: -66.574210 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -167.260408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.260408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.260408 (E_RNA) where: Base-Base interactions energy: -102.986 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.682 local terms energy: -63.592163 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -150.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249404 (E_RNA) where: Base-Base interactions energy: -96.030 where: short stacking energy: -49.195 Base-Backbone interact. energy: 1.561 local terms energy: -55.779789 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -83.068247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.068247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.068247 (E_RNA) where: Base-Base interactions energy: -35.147 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.215 local terms energy: -47.706222 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -5.293 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -87.975147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.975147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.975147 (E_RNA) where: Base-Base interactions energy: -33.034 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.340 local terms energy: -54.601396 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -5.091 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -73.601536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.601536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.601536 (E_RNA) where: Base-Base interactions energy: -17.636 where: short stacking energy: -17.636 Base-Backbone interact. energy: -0.031 local terms energy: -55.935324 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -238.574606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.574606 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.006 local terms energy: -79.631161 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -21.970 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -231.506056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506056 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.179 local terms energy: -77.106993 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -229.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.268412 (E_RNA) where: Base-Base interactions energy: -152.272 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.026 local terms energy: -76.970708 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -20.524 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: 95 Temperature: 1.050000 Total energy: -225.597669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.597669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.597669 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -71.555 Base-Backbone interact. energy: 0.138 local terms energy: -77.742970 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -216.936536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.936536 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.442 local terms energy: -76.212526 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -148.571283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.571283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.571283 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -46.854 Base-Backbone interact. energy: -0.170 local terms energy: -62.737008 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -151.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673856 (E_RNA) where: Base-Base interactions energy: -93.422 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.153 local terms energy: -58.099282 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -106.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.007411 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.720 local terms energy: -51.672527 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -2.208 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -81.225159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.225159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.225159 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -21.958 Base-Backbone interact. energy: -0.075 local terms energy: -50.164502 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -79.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.772095 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.114 local terms energy: -49.834033 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -237.768425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.768425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.768425 (E_RNA) where: Base-Base interactions energy: -159.608 where: short stacking energy: -79.668 Base-Backbone interact. energy: -0.004 local terms energy: -78.155804 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -233.317820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.317820 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.073 local terms energy: -76.509748 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -222.146350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.146350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.146350 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.011 local terms energy: -76.776302 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -20.584 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -222.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572742 (E_RNA) where: Base-Base interactions energy: -149.596 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.125 local terms energy: -72.851854 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -229.516332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.516332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516332 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.159 local terms energy: -76.042134 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -22.372 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -158.215108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.215108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.215108 (E_RNA) where: Base-Base interactions energy: -102.548 where: short stacking energy: -46.293 Base-Backbone interact. energy: 0.143 local terms energy: -55.810022 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -149.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690165 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -36.928 Base-Backbone interact. energy: 0.023 local terms energy: -51.513427 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -100.531893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.531893 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -32.354 Base-Backbone interact. energy: 0.183 local terms energy: -51.128518 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -81.908956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.908956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.908956 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -28.946 Base-Backbone interact. energy: -0.008 local terms energy: -49.200854 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -3.246 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -78.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.916740 (E_RNA) where: Base-Base interactions energy: -36.013 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.185 local terms energy: -42.718882 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -9.166 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -237.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.895057 (E_RNA) where: Base-Base interactions energy: -159.168 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.000 local terms energy: -78.726950 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -228.334021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.334021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.334021 (E_RNA) where: Base-Base interactions energy: -147.412 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.029 local terms energy: -80.892618 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -234.556634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556634 (E_RNA) where: Base-Base interactions energy: -156.568 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.008 local terms energy: -77.980635 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -236.901827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.901827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.901827 (E_RNA) where: Base-Base interactions energy: -154.782 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.004 local terms energy: -82.115872 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -224.103872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103872 (E_RNA) where: Base-Base interactions energy: -143.129 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.007 local terms energy: -80.967898 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -159.402980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.402980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402980 (E_RNA) where: Base-Base interactions energy: -91.381 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.098 local terms energy: -67.924098 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -150.864042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.864042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.864042 (E_RNA) where: Base-Base interactions energy: -79.691 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.044 local terms energy: -71.128635 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -86.771881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.771881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.771881 (E_RNA) where: Base-Base interactions energy: -40.109 where: short stacking energy: -40.109 Base-Backbone interact. energy: -0.515 local terms energy: -46.147402 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.342604 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.113 local terms energy: -55.240223 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -6.684 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175689 (E_RNA) where: Base-Base interactions energy: -54.873 where: short stacking energy: -30.799 Base-Backbone interact. energy: 0.795 local terms energy: -52.097324 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -0.842 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -238.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.562393 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -77.707 Base-Backbone interact. energy: -0.005 local terms energy: -79.266908 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -24.589 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -234.345500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.345500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.345500 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.037 local terms energy: -81.381055 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -231.146961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.146961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146961 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.011 local terms energy: -82.761608 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -22.607 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -227.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.221925 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -65.337 Base-Backbone interact. energy: -0.003 local terms energy: -75.858299 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -222.627060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.627060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627060 (E_RNA) where: Base-Base interactions energy: -145.180 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.043 local terms energy: -77.404758 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -24.750 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -152.997128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997128 (E_RNA) where: Base-Base interactions energy: -91.476 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.485 local terms energy: -61.035949 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -139.291807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.291807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.291807 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -35.889 Base-Backbone interact. energy: -0.265 local terms energy: -57.356020 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -6.457 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -80.662112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.662112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.662112 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.070 local terms energy: -52.879329 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -4.433 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -79.206808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.206808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.206808 (E_RNA) where: Base-Base interactions energy: -33.858 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.259 local terms energy: -45.089044 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -8.633 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -77.297715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297715 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -16.494 Base-Backbone interact. energy: 0.646 local terms energy: -51.976103 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -241.000253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.000253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.000253 (E_RNA) where: Base-Base interactions energy: -152.133 where: short stacking energy: -70.718 Base-Backbone interact. energy: -0.003 local terms energy: -88.864089 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -234.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.199835 (E_RNA) where: Base-Base interactions energy: -150.665 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.004 local terms energy: -83.530877 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -21.125 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -223.605391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605391 (E_RNA) where: Base-Base interactions energy: -146.742 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.021 local terms energy: -76.842207 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -225.049017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049017 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -75.726 Base-Backbone interact. energy: 0.231 local terms energy: -70.625971 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -222.581134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.581134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.581134 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.005 local terms energy: -72.627970 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.872 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -156.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.034716 (E_RNA) where: Base-Base interactions energy: -86.036 where: short stacking energy: -50.563 Base-Backbone interact. energy: -0.030 local terms energy: -69.968683 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -133.156301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.156301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.156301 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.050 local terms energy: -60.447172 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -100.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111461 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -25.495 Base-Backbone interact. energy: -0.197 local terms energy: -54.801687 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -93.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.878937 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -31.385 Base-Backbone interact. energy: 0.051 local terms energy: -58.919352 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -8.783 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -81.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.473733 (E_RNA) where: Base-Base interactions energy: -31.201 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.176 local terms energy: -50.096175 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -1.426 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -238.530862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.530862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.530862 (E_RNA) where: Base-Base interactions energy: -156.587 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.037 local terms energy: -81.906460 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -235.606406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.606406 (E_RNA) where: Base-Base interactions energy: -154.534 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.003 local terms energy: -81.069090 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -229.683581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.683581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683581 (E_RNA) where: Base-Base interactions energy: -146.808 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.066 local terms energy: -82.809726 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -226.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.329704 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.004 local terms energy: -81.006221 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -20.701 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -215.701945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.701945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701945 (E_RNA) where: Base-Base interactions energy: -141.792 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.203 local terms energy: -73.707115 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.987 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -146.926687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.926687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.926687 (E_RNA) where: Base-Base interactions energy: -89.166 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.164 local terms energy: -57.596622 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -140.053201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.053201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.053201 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -52.866 Base-Backbone interact. energy: 4.031 local terms energy: -60.014264 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -100.726284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.726284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.726284 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -23.753 Base-Backbone interact. energy: -1.220 local terms energy: -52.716873 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -80.485260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.485260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.485260 (E_RNA) where: Base-Base interactions energy: -32.564 where: short stacking energy: -30.878 Base-Backbone interact. energy: -0.249 local terms energy: -47.672343 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -73.435075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.435075 (E_RNA) where: Base-Base interactions energy: -28.027 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.142 local terms energy: -45.266649 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -234.858827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.858827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.858827 (E_RNA) where: Base-Base interactions energy: -158.386 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.006 local terms energy: -76.467435 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -237.635338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635338 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.034 local terms energy: -83.561073 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -13.590 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -234.713230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.713230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.713230 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.051 local terms energy: -80.912607 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -227.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836105 (E_RNA) where: Base-Base interactions energy: -152.433 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.000 local terms energy: -75.402930 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -217.477776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477776 (E_RNA) where: Base-Base interactions energy: -145.147 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.119 local terms energy: -72.210955 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -105.317597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.317597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.317597 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -37.381 Base-Backbone interact. energy: -0.010 local terms energy: -67.691504 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -140.757751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.757751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.757751 (E_RNA) where: Base-Base interactions energy: -80.046 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.112 local terms energy: -60.599428 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -85.585352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.585352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.585352 (E_RNA) where: Base-Base interactions energy: -41.046 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.085 local terms energy: -44.454274 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -86.823190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.823190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.823190 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -24.275 Base-Backbone interact. energy: -0.123 local terms energy: -55.672198 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -86.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.325006 (E_RNA) where: Base-Base interactions energy: -30.754 where: short stacking energy: -31.054 Base-Backbone interact. energy: 1.589 local terms energy: -57.160175 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -5.855 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -238.186838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.186838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186838 (E_RNA) where: Base-Base interactions energy: -150.459 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.009 local terms energy: -87.719230 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -227.900848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.900848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900848 (E_RNA) where: Base-Base interactions energy: -144.854 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.103 local terms energy: -82.943977 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -227.183687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.183687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.183687 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -73.590 Base-Backbone interact. energy: 1.601 local terms energy: -76.751806 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -224.958563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.958563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.958563 (E_RNA) where: Base-Base interactions energy: -147.627 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.002 local terms energy: -77.330032 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -218.754100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.754100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.754100 (E_RNA) where: Base-Base interactions energy: -144.343 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.024 local terms energy: -74.387411 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -103.303401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.303401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.303401 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.221 local terms energy: -54.205579 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -108.011386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.011386 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.096 local terms energy: -61.877577 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -11.912 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -143.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.309963 (E_RNA) where: Base-Base interactions energy: -83.174 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.222 local terms energy: -59.913865 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -12.279 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -114.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.197651 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.106 local terms energy: -52.404370 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -81.372432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.372432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.372432 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.123 local terms energy: -52.353208 where: bonds (distance) C4'-P energy: -5.818 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -236.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614963 (E_RNA) where: Base-Base interactions energy: -160.454 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.055 local terms energy: -76.106334 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -224.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.022530 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.075 local terms energy: -74.531497 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -227.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.222197 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.039 local terms energy: -76.563440 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -225.079291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079291 (E_RNA) where: Base-Base interactions energy: -157.486 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.095 local terms energy: -67.497588 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -17.748 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -219.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.641346 (E_RNA) where: Base-Base interactions energy: -147.595 where: short stacking energy: -67.954 Base-Backbone interact. energy: -0.019 local terms energy: -72.026506 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -100.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.624807 (E_RNA) where: Base-Base interactions energy: -45.883 where: short stacking energy: -35.074 Base-Backbone interact. energy: 0.228 local terms energy: -54.969512 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -122.550356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.550356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.550356 (E_RNA) where: Base-Base interactions energy: -66.819 where: short stacking energy: -36.351 Base-Backbone interact. energy: -0.297 local terms energy: -55.433798 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -5.894 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -132.434523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.434523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.434523 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.539 local terms energy: -56.240791 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -8.969 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -163.164490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.164490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.164490 (E_RNA) where: Base-Base interactions energy: -103.795 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.236 local terms energy: -59.133193 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -78.955149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.955149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.955149 (E_RNA) where: Base-Base interactions energy: -28.658 where: short stacking energy: -28.658 Base-Backbone interact. energy: -0.171 local terms energy: -50.125815 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -235.108260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.108260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108260 (E_RNA) where: Base-Base interactions energy: -150.751 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.078 local terms energy: -84.279699 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -236.696432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.696432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.696432 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.031 local terms energy: -84.884163 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -219.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263881 (E_RNA) where: Base-Base interactions energy: -140.191 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.080 local terms energy: -78.993567 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -21.756 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -232.977726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.977726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.977726 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.001 local terms energy: -83.332487 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.005 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -220.899411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899411 (E_RNA) where: Base-Base interactions energy: -140.009 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.229 local terms energy: -80.662217 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -113.431902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.431902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.431902 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.129 local terms energy: -56.165409 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -131.624419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.624419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.624419 (E_RNA) where: Base-Base interactions energy: -65.536 where: short stacking energy: -50.180 Base-Backbone interact. energy: -0.015 local terms energy: -66.073277 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -9.966 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -105.534409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.534409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.534409 (E_RNA) where: Base-Base interactions energy: -57.861 where: short stacking energy: -33.243 Base-Backbone interact. energy: 0.512 local terms energy: -48.185233 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -4.743 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -7.567 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -141.573652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.573652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.573652 (E_RNA) where: Base-Base interactions energy: -78.512 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.784 local terms energy: -62.278012 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.373 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -81.916753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.916753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.916753 (E_RNA) where: Base-Base interactions energy: -24.311 where: short stacking energy: -24.311 Base-Backbone interact. energy: -0.399 local terms energy: -57.206515 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -1.219 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -237.636313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.636313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636313 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -79.395 Base-Backbone interact. energy: -0.024 local terms energy: -80.148361 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -229.962120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.962120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.962120 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.020 local terms energy: -75.814505 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -217.067095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.067095 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.035 local terms energy: -68.123380 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -9.396 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -227.993512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.993512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.993512 (E_RNA) where: Base-Base interactions energy: -145.140 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.002 local terms energy: -82.851078 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -214.472434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.472434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472434 (E_RNA) where: Base-Base interactions energy: -138.596 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.003 local terms energy: -75.873307 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -98.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.626404 (E_RNA) where: Base-Base interactions energy: -32.028 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.152 local terms energy: -66.446380 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -101.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244665 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.100 local terms energy: -48.086664 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -157.299580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.299580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.299580 (E_RNA) where: Base-Base interactions energy: -94.710 where: short stacking energy: -45.829 Base-Backbone interact. energy: -0.146 local terms energy: -62.443125 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -88.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.422876 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -31.820 Base-Backbone interact. energy: 1.876 local terms energy: -50.769956 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -80.122617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.122617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.122617 (E_RNA) where: Base-Base interactions energy: -31.344 where: short stacking energy: -31.344 Base-Backbone interact. energy: -0.169 local terms energy: -48.609678 where: bonds (distance) C4'-P energy: -6.855 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -237.845775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.845775 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.010 local terms energy: -81.200834 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -239.159752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.159752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.159752 (E_RNA) where: Base-Base interactions energy: -159.564 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.017 local terms energy: -79.579033 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -10.663 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -226.037469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.037469 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.109 local terms energy: -74.748678 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -222.900991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.900991 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.012 local terms energy: -70.786159 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -217.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.892434 (E_RNA) where: Base-Base interactions energy: -146.853 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.001 local terms energy: -71.039135 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -105.782690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.782690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.782690 (E_RNA) where: Base-Base interactions energy: -56.314 where: short stacking energy: -43.213 Base-Backbone interact. energy: 1.326 local terms energy: -50.793983 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -145.425026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.425026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.425026 (E_RNA) where: Base-Base interactions energy: -90.994 where: short stacking energy: -48.772 Base-Backbone interact. energy: -0.605 local terms energy: -53.826394 where: bonds (distance) C4'-P energy: -7.804 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -12.801 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -98.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.484076 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -34.679 Base-Backbone interact. energy: 0.044 local terms energy: -56.791381 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -90.027879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.027879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.027879 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -18.957 Base-Backbone interact. energy: 1.006 local terms energy: -48.806909 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -83.490854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.490854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.490854 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -25.835 Base-Backbone interact. energy: -1.058 local terms energy: -53.580999 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -245.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.668594 (E_RNA) where: Base-Base interactions energy: -158.250 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.012 local terms energy: -87.406329 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -223.116403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.116403 (E_RNA) where: Base-Base interactions energy: -151.636 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.012 local terms energy: -71.468442 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -227.580901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.580901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.580901 (E_RNA) where: Base-Base interactions energy: -147.528 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.099 local terms energy: -79.954054 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -20.122 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -227.569655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.569655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.569655 (E_RNA) where: Base-Base interactions energy: -151.143 where: short stacking energy: -70.195 Base-Backbone interact. energy: -0.017 local terms energy: -76.409126 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -18.488 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: 107 Temperature: 1.100000 Total energy: -221.738428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738428 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -60.984 Base-Backbone interact. energy: -0.025 local terms energy: -77.390218 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -15.993 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -131.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.106448 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.010 local terms energy: -58.347893 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -5.489 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -94.239676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.239676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.239676 (E_RNA) where: Base-Base interactions energy: -39.500 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.051 local terms energy: -54.688173 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -106.121967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121967 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -35.399 Base-Backbone interact. energy: -0.121 local terms energy: -61.920523 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -90.279334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.279334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.279334 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.055 local terms energy: -49.224044 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -9.973 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -71.667117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.667117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.667117 (E_RNA) where: Base-Base interactions energy: -24.249 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.109 local terms energy: -47.308594 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -230.015942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.015942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.015942 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.083 local terms energy: -84.114925 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -234.920261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.920261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.920261 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.053 local terms energy: -81.664602 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -21.669 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -223.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189421 (E_RNA) where: Base-Base interactions energy: -146.752 where: short stacking energy: -76.948 Base-Backbone interact. energy: 0.401 local terms energy: -76.838627 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -223.834441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.834441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.834441 (E_RNA) where: Base-Base interactions energy: -147.543 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.016 local terms energy: -76.275010 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -217.357121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.357121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.357121 (E_RNA) where: Base-Base interactions energy: -142.341 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.044 local terms energy: -74.971939 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -179.169320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.169320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.169320 (E_RNA) where: Base-Base interactions energy: -123.792 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.300 local terms energy: -55.077411 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -13.974 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -93.701886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.701886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.701886 (E_RNA) where: Base-Base interactions energy: -33.606 where: short stacking energy: -33.606 Base-Backbone interact. energy: -0.002 local terms energy: -60.094305 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -93.711064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.711064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.711064 (E_RNA) where: Base-Base interactions energy: -31.239 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.349 local terms energy: -62.122904 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -6.186 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -86.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.536806 (E_RNA) where: Base-Base interactions energy: -33.752 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.242 local terms energy: -52.542496 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -76.498592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.498592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.498592 (E_RNA) where: Base-Base interactions energy: -30.005 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.007 local terms energy: -46.486827 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -240.012801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012801 (E_RNA) where: Base-Base interactions energy: -154.323 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.001 local terms energy: -85.688703 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -240.416157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.416157 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.001 local terms energy: -81.424248 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -221.004762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004762 (E_RNA) where: Base-Base interactions energy: -141.709 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.004 local terms energy: -79.291680 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -222.573567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.573567 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -68.023 Base-Backbone interact. energy: 0.714 local terms energy: -79.552167 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -219.913289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.913289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.913289 (E_RNA) where: Base-Base interactions energy: -150.380 where: short stacking energy: -70.872 Base-Backbone interact. energy: 0.007 local terms energy: -69.540615 where: bonds (distance) C4'-P energy: -7.965 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -191.055126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.055126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.055126 (E_RNA) where: Base-Base interactions energy: -127.494 where: short stacking energy: -62.652 Base-Backbone interact. energy: 0.459 local terms energy: -64.020073 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -100.085980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.085980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.085980 (E_RNA) where: Base-Base interactions energy: -46.017 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.109 local terms energy: -53.959880 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -93.511602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.511602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.511602 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.236 local terms energy: -52.291880 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -5.006 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -85.336101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.336101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.336101 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.077 local terms energy: -55.530663 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -83.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.541683 (E_RNA) where: Base-Base interactions energy: -31.967 where: short stacking energy: -31.967 Base-Backbone interact. energy: -0.323 local terms energy: -51.251026 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -2.684 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -237.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926323 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.005 local terms energy: -80.237428 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -235.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890417 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.580 local terms energy: -80.852687 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.549 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -224.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073150 (E_RNA) where: Base-Base interactions energy: -147.066 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.032 local terms energy: -76.975033 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -229.938026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.938026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938026 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.010 local terms energy: -81.706345 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -206.321064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.321064 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -66.133 Base-Backbone interact. energy: -0.014 local terms energy: -72.236197 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -17.817 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -212.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.069771 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.196 local terms energy: -67.161013 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -86.248658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.248658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.248658 (E_RNA) where: Base-Base interactions energy: -30.339 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.187 local terms energy: -55.722607 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -4.460 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: 110 Temperature: 1.250000 Total energy: -87.253727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.253727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.253727 (E_RNA) where: Base-Base interactions energy: -28.456 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.151 local terms energy: -58.646573 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -12.083 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: 110 Temperature: 1.300000 Total energy: -86.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.568058 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.029 local terms energy: -46.208895 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -6.023 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: 110 Temperature: 1.350000 Total energy: -83.892261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.892261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.892261 (E_RNA) where: Base-Base interactions energy: -30.615 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.277 local terms energy: -53.000308 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -248.342489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.342489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.342489 (E_RNA) where: Base-Base interactions energy: -164.909 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.002 local terms energy: -83.431243 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -228.257492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257492 (E_RNA) where: Base-Base interactions energy: -150.932 where: short stacking energy: -72.327 Base-Backbone interact. energy: -0.283 local terms energy: -77.042538 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -20.475 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -224.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.876793 (E_RNA) where: Base-Base interactions energy: -148.355 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.294 local terms energy: -76.228278 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -224.484184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.484184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.484184 (E_RNA) where: Base-Base interactions energy: -151.449 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.121 local terms energy: -72.914316 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -20.733 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -223.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.653434 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -72.016 Base-Backbone interact. energy: -0.020 local terms energy: -74.168450 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -6.841 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -196.584324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.584324 (E_RNA) where: Base-Base interactions energy: -127.032 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.066 local terms energy: -69.486156 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -97.484026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.484026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.484026 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.076 local terms energy: -59.865684 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -8.183 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -83.667942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667942 (E_RNA) where: Base-Base interactions energy: -25.454 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.404 local terms energy: -57.809171 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -5.566 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -102.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.138198 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.306 local terms energy: -52.175316 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -89.633669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.633669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.633669 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -29.151 Base-Backbone interact. energy: -0.356 local terms energy: -55.052284 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -1.322 tors. eta vs tors. theta energy: -4.164 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -238.657064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657064 (E_RNA) where: Base-Base interactions energy: -153.439 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.001 local terms energy: -85.216780 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -22.217 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: 112 Temperature: 0.950000 Total energy: -238.098349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.098349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.098349 (E_RNA) where: Base-Base interactions energy: -153.686 where: short stacking energy: -76.437 Base-Backbone interact. energy: 0.085 local terms energy: -84.497103 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -10.427 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -227.577612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.577612 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.061 local terms energy: -76.878276 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -11.764 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -226.135629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.135629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.135629 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.041 local terms energy: -77.368778 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -214.129010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129010 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.003 local terms energy: -71.206920 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -8.303 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -216.375631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.375631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.375631 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.017 local terms energy: -72.576285 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -93.120451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.120451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.120451 (E_RNA) where: Base-Base interactions energy: -45.773 where: short stacking energy: -37.462 Base-Backbone interact. energy: -0.012 local terms energy: -47.335319 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -83.080262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.080262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.080262 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -18.537 Base-Backbone interact. energy: -0.214 local terms energy: -46.410814 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -92.711859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.711859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.711859 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -35.543 Base-Backbone interact. energy: -0.084 local terms energy: -47.625080 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -98.038190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.038190 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -33.912 Base-Backbone interact. energy: 2.131 local terms energy: -39.057937 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -9.667 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -230.125699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.125699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.125699 (E_RNA) where: Base-Base interactions energy: -145.010 where: short stacking energy: -69.862 Base-Backbone interact. energy: 0.397 local terms energy: -85.512857 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.923 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -227.960299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.960299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.960299 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.006 local terms energy: -81.122349 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.213 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -223.425612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.425612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.425612 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.105 local terms energy: -71.123330 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -9.249 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -223.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744612 (E_RNA) where: Base-Base interactions energy: -147.814 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.113 local terms energy: -75.816999 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -220.561846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.561846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.561846 (E_RNA) where: Base-Base interactions energy: -142.166 where: short stacking energy: -66.254 Base-Backbone interact. energy: -1.032 local terms energy: -77.363901 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -207.903442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903442 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.028 local terms energy: -73.633651 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -16.764 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -96.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.456847 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -25.290 Base-Backbone interact. energy: -1.873 local terms energy: -52.747315 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -81.937900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.937900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.937900 (E_RNA) where: Base-Base interactions energy: -31.020 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.633 local terms energy: -50.285320 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -10.950 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -89.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.603233 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.057 local terms energy: -47.681324 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -125.864695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.864695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.864695 (E_RNA) where: Base-Base interactions energy: -78.591 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.132 local terms energy: -47.141949 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -8.575 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -237.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.791925 (E_RNA) where: Base-Base interactions energy: -156.829 where: short stacking energy: -75.351 Base-Backbone interact. energy: 0.645 local terms energy: -81.608146 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -234.836266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.836266 (E_RNA) where: Base-Base interactions energy: -152.793 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.045 local terms energy: -81.998510 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -227.508639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.508639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508639 (E_RNA) where: Base-Base interactions energy: -147.535 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.017 local terms energy: -79.956025 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -236.017559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.017559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.017559 (E_RNA) where: Base-Base interactions energy: -154.843 where: short stacking energy: -76.956 Base-Backbone interact. energy: 1.620 local terms energy: -82.794239 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -218.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502193 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.025 local terms energy: -73.460022 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -216.541068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.541068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.541068 (E_RNA) where: Base-Base interactions energy: -137.566 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.038 local terms energy: -78.937258 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -112.705654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.705654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.705654 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -42.722 Base-Backbone interact. energy: 1.457 local terms energy: -48.182186 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -4.935 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -93.143870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.143870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.143870 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -38.757 Base-Backbone interact. energy: -0.099 local terms energy: -48.025238 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -113.906902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906902 (E_RNA) where: Base-Base interactions energy: -59.903 where: short stacking energy: -32.493 Base-Backbone interact. energy: -0.473 local terms energy: -53.531031 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -72.861716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.861716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.861716 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -21.068 Base-Backbone interact. energy: -0.016 local terms energy: -50.689222 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -237.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.265420 (E_RNA) where: Base-Base interactions energy: -155.033 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.001 local terms energy: -82.230887 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -234.537560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.537560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.537560 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.006 local terms energy: -79.403611 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -228.008671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.008671 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.002 local terms energy: -77.293657 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.164 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -226.197056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.197056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.197056 (E_RNA) where: Base-Base interactions energy: -147.502 where: short stacking energy: -68.530 Base-Backbone interact. energy: 0.991 local terms energy: -79.686458 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -11.625 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -220.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474030 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -70.581 Base-Backbone interact. energy: -0.701 local terms energy: -81.369519 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -213.287841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.287841 (E_RNA) where: Base-Base interactions energy: -140.676 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.026 local terms energy: -72.586310 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.556 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -154.329735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.329735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.329735 (E_RNA) where: Base-Base interactions energy: -87.832 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.094 local terms energy: -66.403980 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -12.847 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -122.030775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.030775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.030775 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -41.009 Base-Backbone interact. energy: -0.092 local terms energy: -61.147830 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -11.842 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -112.266378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.266378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.266378 (E_RNA) where: Base-Base interactions energy: -57.764 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.644 local terms energy: -53.858608 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -80.312607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312607 (E_RNA) where: Base-Base interactions energy: -26.430 where: short stacking energy: -26.430 Base-Backbone interact. energy: -0.018 local terms energy: -53.864773 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -228.647343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.647343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.647343 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.195 local terms energy: -77.383654 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.770 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -233.501301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.501301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501301 (E_RNA) where: Base-Base interactions energy: -152.556 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.001 local terms energy: -80.943757 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.141 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -235.824240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.824240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.824240 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.015 local terms energy: -77.858233 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -7.926 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -220.670778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.670778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.670778 (E_RNA) where: Base-Base interactions energy: -146.294 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.059 local terms energy: -74.318363 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -208.522262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522262 (E_RNA) where: Base-Base interactions energy: -134.857 where: short stacking energy: -62.887 Base-Backbone interact. energy: 0.195 local terms energy: -73.860336 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -20.170 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -203.575707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575707 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.040 local terms energy: -72.187421 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -129.205216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.205216 (E_RNA) where: Base-Base interactions energy: -69.272 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.044 local terms energy: -59.889454 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -8.142 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -131.655713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655713 (E_RNA) where: Base-Base interactions energy: -70.959 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.034 local terms energy: -60.662625 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -12.781 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -83.289167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.289167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.289167 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -26.900 Base-Backbone interact. energy: 0.387 local terms energy: -49.597344 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -3.485 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -92.992170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.992170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.992170 (E_RNA) where: Base-Base interactions energy: -31.892 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.061 local terms energy: -61.038925 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -228.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036531 (E_RNA) where: Base-Base interactions energy: -150.133 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.068 local terms energy: -77.834742 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -230.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.553839 (E_RNA) where: Base-Base interactions energy: -152.714 where: short stacking energy: -74.948 Base-Backbone interact. energy: 0.293 local terms energy: -78.132552 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -229.661594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661594 (E_RNA) where: Base-Base interactions energy: -153.065 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.007 local terms energy: -76.590059 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -7.918 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -23.674 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -219.357559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357559 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -67.946 Base-Backbone interact. energy: -0.009 local terms energy: -74.693802 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -219.367473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.367473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.367473 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.659 local terms energy: -75.525160 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -215.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.384159 (E_RNA) where: Base-Base interactions energy: -143.643 where: short stacking energy: -70.991 Base-Backbone interact. energy: 0.645 local terms energy: -72.386468 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -132.174935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.174935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.174935 (E_RNA) where: Base-Base interactions energy: -74.397 where: short stacking energy: -41.488 Base-Backbone interact. energy: 1.353 local terms energy: -59.130441 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -8.973 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -83.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.448055 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.123 local terms energy: -46.935538 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -75.395363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.395363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.395363 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -28.592 Base-Backbone interact. energy: -0.276 local terms energy: -41.372845 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -81.766743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766743 (E_RNA) where: Base-Base interactions energy: -29.459 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.447 local terms energy: -51.861488 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -8.332 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -238.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.276954 (E_RNA) where: Base-Base interactions energy: -160.136 where: short stacking energy: -80.115 Base-Backbone interact. energy: -0.002 local terms energy: -78.138509 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -225.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812622 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.051 local terms energy: -80.129330 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -219.650395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.650395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.650395 (E_RNA) where: Base-Base interactions energy: -145.948 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.007 local terms energy: -73.694743 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -8.311 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -229.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.825222 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -75.854 Base-Backbone interact. energy: -0.042 local terms energy: -80.224123 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -10.237 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -224.687702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687702 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.031 local terms energy: -76.567273 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -216.981581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.981581 (E_RNA) where: Base-Base interactions energy: -138.759 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.078 local terms energy: -78.143941 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -98.741080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741080 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.074 local terms energy: -60.303265 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -133.967538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.967538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.967538 (E_RNA) where: Base-Base interactions energy: -74.348 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.025 local terms energy: -59.594517 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -76.315880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.315880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.315880 (E_RNA) where: Base-Base interactions energy: -25.977 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.173 local terms energy: -50.166000 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 0.123 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -74.770063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.770063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.770063 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -13.641 Base-Backbone interact. energy: 3.789 local terms energy: -46.260836 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: 6.826 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -241.335775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335775 (E_RNA) where: Base-Base interactions energy: -162.671 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.010 local terms energy: -78.654249 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.040 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -234.830379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.830379 (E_RNA) where: Base-Base interactions energy: -156.180 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.101 local terms energy: -78.548990 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -229.224958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.224958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.224958 (E_RNA) where: Base-Base interactions energy: -150.643 where: short stacking energy: -73.635 Base-Backbone interact. energy: -0.004 local terms energy: -78.578074 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -222.951685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.951685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.951685 (E_RNA) where: Base-Base interactions energy: -140.033 where: short stacking energy: -68.243 Base-Backbone interact. energy: -0.008 local terms energy: -82.910436 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -214.101124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.101124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101124 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.136 local terms energy: -77.265842 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -218.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456660 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.065 local terms energy: -76.894409 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -21.357 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: 119 Temperature: 1.200000 Total energy: -110.949032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.949032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.949032 (E_RNA) where: Base-Base interactions energy: -47.308 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.006 local terms energy: -63.635590 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -84.458226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.458226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.458226 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.049 local terms energy: -53.168601 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.981 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -125.216584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.216584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216584 (E_RNA) where: Base-Base interactions energy: -76.482 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.004 local terms energy: -48.730848 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -8.783 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -81.486751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.486751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.486751 (E_RNA) where: Base-Base interactions energy: -23.719 where: short stacking energy: -23.719 Base-Backbone interact. energy: -0.119 local terms energy: -57.648466 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -8.348 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -244.760412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.760412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.760412 (E_RNA) where: Base-Base interactions energy: -162.476 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.001 local terms energy: -82.282780 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -231.097737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097737 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.016 local terms energy: -77.420071 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -225.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830980 (E_RNA) where: Base-Base interactions energy: -150.503 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.008 local terms energy: -75.319253 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -222.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.236287 (E_RNA) where: Base-Base interactions energy: -146.368 where: short stacking energy: -63.033 Base-Backbone interact. energy: 0.459 local terms energy: -76.326895 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -223.733082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.733082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.733082 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.035 local terms energy: -73.625837 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -209.922528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.922528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.922528 (E_RNA) where: Base-Base interactions energy: -137.217 where: short stacking energy: -65.756 Base-Backbone interact. energy: 0.003 local terms energy: -72.709002 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.679 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -91.349596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.349596 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.656 local terms energy: -53.285845 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -7.538 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -90.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.352725 (E_RNA) where: Base-Base interactions energy: -35.593 where: short stacking energy: -35.593 Base-Backbone interact. energy: 0.121 local terms energy: -54.881224 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -131.071849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071849 (E_RNA) where: Base-Base interactions energy: -74.769 where: short stacking energy: -33.160 Base-Backbone interact. energy: -0.306 local terms energy: -55.997059 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -10.553 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -85.212341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.212341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.212341 (E_RNA) where: Base-Base interactions energy: -27.292 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.658 local terms energy: -57.263145 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -235.501068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.501068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.501068 (E_RNA) where: Base-Base interactions energy: -157.584 where: short stacking energy: -75.081 Base-Backbone interact. energy: -0.002 local terms energy: -77.915173 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -21.897 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -232.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.919934 (E_RNA) where: Base-Base interactions energy: -151.555 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.034 local terms energy: -81.330965 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -236.784805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.784805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784805 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.004 local terms energy: -84.776440 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -224.350048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.350048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.350048 (E_RNA) where: Base-Base interactions energy: -144.682 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.008 local terms energy: -79.660384 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -19.877 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -219.730289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.730289 (E_RNA) where: Base-Base interactions energy: -144.412 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.056 local terms energy: -75.262325 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.736 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -212.776783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.776783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.776783 (E_RNA) where: Base-Base interactions energy: -134.060 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.180 local terms energy: -78.897111 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -17.061 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: 121 Temperature: 1.200000 Total energy: -119.433136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.433136 (E_RNA) where: Base-Base interactions energy: -63.407 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.227 local terms energy: -55.798994 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -122.399470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.399470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.399470 (E_RNA) where: Base-Base interactions energy: -66.375 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.286 local terms energy: -55.737626 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -97.728219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.728219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.728219 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.145 local terms energy: -60.483586 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -9.311 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -84.312495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.312495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312495 (E_RNA) where: Base-Base interactions energy: -30.607 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.186 local terms energy: -53.519680 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -236.301831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.301831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.301831 (E_RNA) where: Base-Base interactions energy: -149.799 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.074 local terms energy: -86.429300 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -247.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.423242 (E_RNA) where: Base-Base interactions energy: -160.721 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.000 local terms energy: -86.701749 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.076 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -226.507439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.507439 (E_RNA) where: Base-Base interactions energy: -150.048 where: short stacking energy: -71.424 Base-Backbone interact. energy: 0.208 local terms energy: -76.667644 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -225.441344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.441344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441344 (E_RNA) where: Base-Base interactions energy: -146.045 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.002 local terms energy: -79.394849 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -20.496 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -223.551712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.551712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.551712 (E_RNA) where: Base-Base interactions energy: -146.033 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.000 local terms energy: -77.517918 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -21.639 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -220.688922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.688922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.688922 (E_RNA) where: Base-Base interactions energy: -150.376 where: short stacking energy: -71.572 Base-Backbone interact. energy: 0.394 local terms energy: -70.707387 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -11.526 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -141.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.322915 (E_RNA) where: Base-Base interactions energy: -81.499 where: short stacking energy: -45.167 Base-Backbone interact. energy: 0.150 local terms energy: -59.974641 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -126.751717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.751717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.751717 (E_RNA) where: Base-Base interactions energy: -73.007 where: short stacking energy: -42.310 Base-Backbone interact. energy: -0.115 local terms energy: -53.629290 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -9.262 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -85.947620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947620 (E_RNA) where: Base-Base interactions energy: -36.796 where: short stacking energy: -34.463 Base-Backbone interact. energy: 1.257 local terms energy: -50.408763 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -8.031 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -77.650321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.650321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.650321 (E_RNA) where: Base-Base interactions energy: -31.271 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.654 local terms energy: -45.725659 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -236.782373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.782373 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.498 local terms energy: -83.641506 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -228.259980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.259980 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.003 local terms energy: -79.612664 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.622 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -231.593367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593367 (E_RNA) where: Base-Base interactions energy: -149.781 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.002 local terms energy: -81.810889 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -226.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.424557 (E_RNA) where: Base-Base interactions energy: -155.296 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.353 local terms energy: -70.775500 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.110 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -219.101691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.101691 (E_RNA) where: Base-Base interactions energy: -141.424 where: short stacking energy: -69.512 Base-Backbone interact. energy: -0.070 local terms energy: -77.607183 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.099 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -209.012825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.012825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.012825 (E_RNA) where: Base-Base interactions energy: -138.769 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.006 local terms energy: -70.237400 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -21.037 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -140.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.307798 (E_RNA) where: Base-Base interactions energy: -88.144 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.067 local terms energy: -52.097080 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -5.019 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -125.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.425834 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.602 local terms energy: -55.827594 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -83.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.559592 (E_RNA) where: Base-Base interactions energy: -24.774 where: short stacking energy: -24.774 Base-Backbone interact. energy: -0.167 local terms energy: -58.619231 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -75.172723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.172723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.172723 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.213 local terms energy: -39.364939 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: 0.472 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -236.295916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.295916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.295916 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -74.224 Base-Backbone interact. energy: 0.847 local terms energy: -75.616469 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -231.095340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.095340 (E_RNA) where: Base-Base interactions energy: -150.953 where: short stacking energy: -77.376 Base-Backbone interact. energy: 0.496 local terms energy: -80.637573 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -232.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.628237 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.016 local terms energy: -81.697176 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.667 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -224.308137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.308137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.308137 (E_RNA) where: Base-Base interactions energy: -144.343 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.002 local terms energy: -79.962521 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -206.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.700445 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -67.989 Base-Backbone interact. energy: 1.720 local terms energy: -66.009267 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -209.804272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.804272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.804272 (E_RNA) where: Base-Base interactions energy: -138.959 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.003 local terms energy: -70.842094 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -153.259934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.259934 (E_RNA) where: Base-Base interactions energy: -98.160 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.022 local terms energy: -55.078252 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -1.872 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -119.885415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.885415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.885415 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.136 local terms energy: -58.903944 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -10.186 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -93.258542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.258542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.258542 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.130 local terms energy: -50.177746 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -11.342 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -72.414926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.414926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.414926 (E_RNA) where: Base-Base interactions energy: -14.912 where: short stacking energy: -14.912 Base-Backbone interact. energy: 0.301 local terms energy: -57.804260 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -241.283691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.283691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.283691 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.018 local terms energy: -80.256816 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -233.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335213 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.003 local terms energy: -77.677750 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -232.176879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.176879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.176879 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.003 local terms energy: -84.703012 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -228.999308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.999308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999308 (E_RNA) where: Base-Base interactions energy: -150.339 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.100 local terms energy: -78.560189 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -23.928 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -229.164299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.164299 (E_RNA) where: Base-Base interactions energy: -150.347 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.033 local terms energy: -78.784560 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -150.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476138 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.152 local terms energy: -76.127091 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -157.886719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.886719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.886719 (E_RNA) where: Base-Base interactions energy: -96.646 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.351 local terms energy: -60.889371 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -8.327 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -95.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.493506 (E_RNA) where: Base-Base interactions energy: -37.049 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.352 local terms energy: -58.092437 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -81.733867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.733867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.733867 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.229 local terms energy: -50.046840 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -124.826183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.826183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.826183 (E_RNA) where: Base-Base interactions energy: -79.552 where: short stacking energy: -38.561 Base-Backbone interact. energy: 2.301 local terms energy: -47.575132 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -3.573 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -236.440303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.440303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.440303 (E_RNA) where: Base-Base interactions energy: -153.254 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.040 local terms energy: -83.146297 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -230.416569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.416569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.416569 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.056 local terms energy: -78.403083 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -21.136 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -230.596353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596353 (E_RNA) where: Base-Base interactions energy: -151.643 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.058 local terms energy: -78.895494 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -224.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.363959 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.001 local terms energy: -71.337228 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -22.382 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -220.566031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.566031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566031 (E_RNA) where: Base-Base interactions energy: -142.830 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.011 local terms energy: -77.724673 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -131.340696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.340696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.340696 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -33.533 Base-Backbone interact. energy: 0.345 local terms energy: -57.975655 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -154.691017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.691017 (E_RNA) where: Base-Base interactions energy: -90.510 where: short stacking energy: -40.310 Base-Backbone interact. energy: 0.397 local terms energy: -64.578277 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -97.281523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.281523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281523 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.062 local terms energy: -60.652662 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -6.934 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -129.665032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.665032 (E_RNA) where: Base-Base interactions energy: -81.231 where: short stacking energy: -40.107 Base-Backbone interact. energy: -0.666 local terms energy: -47.767533 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -125.745320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.745320 (E_RNA) where: Base-Base interactions energy: -66.887 where: short stacking energy: -37.365 Base-Backbone interact. energy: 0.349 local terms energy: -59.206981 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -242.354461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.354461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.354461 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.008 local terms energy: -79.762515 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -234.578983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.578983 (E_RNA) where: Base-Base interactions energy: -152.605 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.002 local terms energy: -81.971611 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -21.442 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -229.336101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.336101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.336101 (E_RNA) where: Base-Base interactions energy: -152.680 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.124 local terms energy: -76.532412 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -223.818931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.818931 (E_RNA) where: Base-Base interactions energy: -147.861 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.007 local terms energy: -75.950651 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -13.663 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -216.109905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109905 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.039 local terms energy: -77.980605 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -157.280890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.280890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.280890 (E_RNA) where: Base-Base interactions energy: -91.775 where: short stacking energy: -50.642 Base-Backbone interact. energy: 0.255 local terms energy: -65.761167 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -124.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.702493 (E_RNA) where: Base-Base interactions energy: -62.905 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.324 local terms energy: -61.473203 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -5.562 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -129.789446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.789446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.789446 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.006 local terms energy: -62.986314 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -91.414234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.414234 (E_RNA) where: Base-Base interactions energy: -38.616 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.640 local terms energy: -52.158093 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.374 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -109.977453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.977453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.977453 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.078 local terms energy: -50.784648 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -237.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360570 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.002 local terms energy: -81.771513 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -12.000 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -239.042694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.042694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042694 (E_RNA) where: Base-Base interactions energy: -158.815 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.003 local terms energy: -80.223958 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -225.874706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.874706 (E_RNA) where: Base-Base interactions energy: -150.702 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.367 local terms energy: -74.805314 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -11.608 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -227.942795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942795 (E_RNA) where: Base-Base interactions energy: -151.266 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.003 local terms energy: -76.673636 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.107 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -220.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182659 (E_RNA) where: Base-Base interactions energy: -144.741 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.300 local terms energy: -75.142437 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -149.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.188968 (E_RNA) where: Base-Base interactions energy: -95.315 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.250 local terms energy: -53.624126 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -105.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.104343 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -33.292 Base-Backbone interact. energy: -0.094 local terms energy: -54.782594 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -122.004668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.004668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.004668 (E_RNA) where: Base-Base interactions energy: -75.266 where: short stacking energy: -30.705 Base-Backbone interact. energy: -0.123 local terms energy: -46.615442 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: -4.978 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -83.659173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659173 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -24.322 Base-Backbone interact. energy: -0.458 local terms energy: -46.453252 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -71.253968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.253968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.253968 (E_RNA) where: Base-Base interactions energy: -25.072 where: short stacking energy: -18.397 Base-Backbone interact. energy: -0.147 local terms energy: -46.034591 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -235.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.816246 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -74.136 Base-Backbone interact. energy: 1.179 local terms energy: -82.271092 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.221 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -231.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345566 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.032 local terms energy: -82.845233 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -24.319 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -236.649982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.649982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649982 (E_RNA) where: Base-Base interactions energy: -158.496 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.015 local terms energy: -78.139339 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -223.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.262572 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.047 local terms energy: -76.372990 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -219.984151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.984151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.984151 (E_RNA) where: Base-Base interactions energy: -142.017 where: short stacking energy: -69.882 Base-Backbone interact. energy: 0.211 local terms energy: -78.178600 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -155.189375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.189375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.189375 (E_RNA) where: Base-Base interactions energy: -93.059 where: short stacking energy: -48.149 Base-Backbone interact. energy: 1.669 local terms energy: -63.799668 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -12.520 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -119.386990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386990 (E_RNA) where: Base-Base interactions energy: -65.955 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.124 local terms energy: -53.308514 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -122.023834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023834 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -30.342 Base-Backbone interact. energy: -0.221 local terms energy: -52.394962 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -92.541847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.541847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.541847 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -33.795 Base-Backbone interact. energy: 1.767 local terms energy: -60.513095 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -9.800 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -69.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.962182 (E_RNA) where: Base-Base interactions energy: -15.930 where: short stacking energy: -16.930 Base-Backbone interact. energy: -0.146 local terms energy: -53.886138 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: 1.273 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -249.660695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.660695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.660695 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.005 local terms energy: -85.161460 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -234.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.321531 (E_RNA) where: Base-Base interactions energy: -153.292 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.178 local terms energy: -80.851932 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -224.502109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.502109 (E_RNA) where: Base-Base interactions energy: -143.476 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.027 local terms energy: -80.999757 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -228.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.422031 (E_RNA) where: Base-Base interactions energy: -147.553 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.005 local terms energy: -80.863874 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -225.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.920814 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.049 local terms energy: -77.544886 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.068 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -150.095636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.095636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.095636 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.322 local terms energy: -65.584904 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -126.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.022654 (E_RNA) where: Base-Base interactions energy: -67.721 where: short stacking energy: -46.906 Base-Backbone interact. energy: -0.084 local terms energy: -58.217828 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -122.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.182814 (E_RNA) where: Base-Base interactions energy: -57.527 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.253 local terms energy: -64.403397 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -93.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.165019 (E_RNA) where: Base-Base interactions energy: -36.345 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.014 local terms energy: -56.806500 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -7.465 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -84.074017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.074017 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.109 local terms energy: -53.379351 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -4.796 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -239.609635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.609635 (E_RNA) where: Base-Base interactions energy: -151.007 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.019 local terms energy: -88.583283 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -236.660560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.660560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.660560 (E_RNA) where: Base-Base interactions energy: -165.196 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.015 local terms energy: -71.479199 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -21.051 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -236.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081782 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.002 local terms energy: -80.832246 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -220.034006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.034006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034006 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.003 local terms energy: -77.947815 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.119 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -225.173084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173084 (E_RNA) where: Base-Base interactions energy: -153.467 where: short stacking energy: -72.639 Base-Backbone interact. energy: 3.282 local terms energy: -74.987860 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -152.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.337078 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -49.209 Base-Backbone interact. energy: -0.026 local terms energy: -64.990537 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -120.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.970461 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.212 local terms energy: -59.227124 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -6.374 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -97.836795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.836795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.836795 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -37.118 Base-Backbone interact. energy: 0.899 local terms energy: -61.617884 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -93.635356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.635356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.635356 (E_RNA) where: Base-Base interactions energy: -48.078 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.246 local terms energy: -45.311705 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -5.812 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.494 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -87.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.595902 (E_RNA) where: Base-Base interactions energy: -33.657 where: short stacking energy: -33.657 Base-Backbone interact. energy: -0.026 local terms energy: -53.912031 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -7.142 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -235.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.891248 (E_RNA) where: Base-Base interactions energy: -153.107 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.004 local terms energy: -82.779748 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -22.974 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -228.370927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.370927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370927 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -70.627 Base-Backbone interact. energy: 0.056 local terms energy: -81.359475 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -226.207279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.207279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207279 (E_RNA) where: Base-Base interactions energy: -149.148 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.092 local terms energy: -76.966971 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -22.831 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -217.109448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.109448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.109448 (E_RNA) where: Base-Base interactions energy: -140.404 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.045 local terms energy: -76.660208 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -13.005 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -222.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.442393 (E_RNA) where: Base-Base interactions energy: -144.179 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.634 local terms energy: -77.629585 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -163.837105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.837105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837105 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.151 local terms energy: -68.287761 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -11.973 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -91.511958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.511958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.511958 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -35.105 Base-Backbone interact. energy: 0.136 local terms energy: -56.942725 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -94.935807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.935807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.935807 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -35.603 Base-Backbone interact. energy: -0.012 local terms energy: -59.320078 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -83.607217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.607217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.607217 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.228 local terms energy: -49.172315 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.349 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: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -81.020587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.020587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.020587 (E_RNA) where: Base-Base interactions energy: -27.604 where: short stacking energy: -23.703 Base-Backbone interact. energy: -0.094 local terms energy: -53.322005 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -1.677 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -245.459924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.459924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.459924 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.004 local terms energy: -85.805697 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -241.463278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.463278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.463278 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.041 local terms energy: -80.011094 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -225.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830864 (E_RNA) where: Base-Base interactions energy: -157.849 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.046 local terms energy: -67.936368 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -233.237015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.237015 (E_RNA) where: Base-Base interactions energy: -154.275 where: short stacking energy: -68.945 Base-Backbone interact. energy: 2.244 local terms energy: -81.206495 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -229.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339637 (E_RNA) where: Base-Base interactions energy: -148.333 where: short stacking energy: -67.706 Base-Backbone interact. energy: 0.144 local terms energy: -81.149815 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -19.218 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -165.449421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.449421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.449421 (E_RNA) where: Base-Base interactions energy: -105.790 where: short stacking energy: -53.051 Base-Backbone interact. energy: -0.215 local terms energy: -59.444432 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -11.431 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -104.825011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.825011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825011 (E_RNA) where: Base-Base interactions energy: -40.576 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.287 local terms energy: -63.962610 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -11.618 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -94.287539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.287539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.287539 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.080 local terms energy: -58.824299 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -86.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.689439 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.224 local terms energy: -49.356973 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -83.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.574050 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -20.067 Base-Backbone interact. energy: 1.509 local terms energy: -50.305560 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -2.865 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -238.029360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.029360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.029360 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.000 local terms energy: -83.561745 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -245.410573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.410573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.410573 (E_RNA) where: Base-Base interactions energy: -161.089 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.001 local terms energy: -84.320500 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -225.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.405178 (E_RNA) where: Base-Base interactions energy: -138.832 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.125 local terms energy: -86.448139 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -226.522032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522032 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.004 local terms energy: -76.011780 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -233.330391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.330391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.330391 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.014 local terms energy: -77.170692 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -213.646933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646933 (E_RNA) where: Base-Base interactions energy: -142.753 where: short stacking energy: -59.430 Base-Backbone interact. energy: 0.274 local terms energy: -71.167667 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -17.668 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -107.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075181 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.037 local terms energy: -66.058901 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -13.634 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -92.702956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.702956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.702956 (E_RNA) where: Base-Base interactions energy: -46.896 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.166 local terms energy: -45.640486 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -1.324 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -76.220830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.220830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.220830 (E_RNA) where: Base-Base interactions energy: -26.176 where: short stacking energy: -23.186 Base-Backbone interact. energy: -0.068 local terms energy: -49.976920 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -80.999551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999551 (E_RNA) where: Base-Base interactions energy: -35.564 where: short stacking energy: -27.640 Base-Backbone interact. energy: -0.152 local terms energy: -45.283747 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -240.915819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.915819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.915819 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.019 local terms energy: -81.580513 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -21.270 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -231.156005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.156005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156005 (E_RNA) where: Base-Base interactions energy: -150.613 where: short stacking energy: -72.597 Base-Backbone interact. energy: 0.042 local terms energy: -80.585063 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -229.100519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.100519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.100519 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -77.679 Base-Backbone interact. energy: 0.347 local terms energy: -72.606884 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -226.474432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.474432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.474432 (E_RNA) where: Base-Base interactions energy: -155.527 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.014 local terms energy: -70.933876 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -213.247155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.247155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.247155 (E_RNA) where: Base-Base interactions energy: -140.042 where: short stacking energy: -68.735 Base-Backbone interact. energy: 2.066 local terms energy: -75.271809 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.361 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -216.359442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.359442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.359442 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.037 local terms energy: -74.088629 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -20.166 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -88.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.095262 (E_RNA) where: Base-Base interactions energy: -30.100 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.118 local terms energy: -57.877357 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -86.797063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.797063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.797063 (E_RNA) where: Base-Base interactions energy: -30.189 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.227 local terms energy: -56.381231 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -0.994 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -109.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.537775 (E_RNA) where: Base-Base interactions energy: -58.214 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.172 local terms energy: -51.151383 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -1.625 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -89.050681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.050681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.050681 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.153 local terms energy: -49.018790 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -238.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.123307 (E_RNA) where: Base-Base interactions energy: -155.632 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.323 local terms energy: -82.168013 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -233.544730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544730 (E_RNA) where: Base-Base interactions energy: -151.408 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.101 local terms energy: -82.035737 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -22.372 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -218.229719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229719 (E_RNA) where: Base-Base interactions energy: -142.009 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.016 local terms energy: -76.204263 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -19.817 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -228.956628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.956628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.956628 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -70.100 Base-Backbone interact. energy: -0.299 local terms energy: -77.344817 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -13.192 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -214.783367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783367 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.005 local terms energy: -80.946110 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -203.740564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.740564 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -57.270 Base-Backbone interact. energy: 0.189 local terms energy: -70.343041 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -100.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528009 (E_RNA) where: Base-Base interactions energy: -36.048 where: short stacking energy: -36.048 Base-Backbone interact. energy: -0.221 local terms energy: -64.258412 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -84.766774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.766774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.766774 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -32.102 Base-Backbone interact. energy: 1.320 local terms energy: -53.984933 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -115.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033013 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.632 local terms energy: -49.542437 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -70.293454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.293454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.293454 (E_RNA) where: Base-Base interactions energy: -22.702 where: short stacking energy: -22.492 Base-Backbone interact. energy: 1.581 local terms energy: -49.172714 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -246.915996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.915996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.915996 (E_RNA) where: Base-Base interactions energy: -158.651 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.012 local terms energy: -88.252586 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.966 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -233.484226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.484226 (E_RNA) where: Base-Base interactions energy: -156.425 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.003 local terms energy: -77.056058 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -21.117 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -220.629163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629163 (E_RNA) where: Base-Base interactions energy: -148.787 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.014 local terms energy: -71.827355 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -225.219534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219534 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.000 local terms energy: -76.993050 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -20.455 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -218.660005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.660005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.660005 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.005 local terms energy: -74.547745 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -20.999 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -225.685930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.685930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.685930 (E_RNA) where: Base-Base interactions energy: -149.523 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.008 local terms energy: -76.155679 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -85.886558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.886558 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -35.632 Base-Backbone interact. energy: -0.187 local terms energy: -48.600334 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -123.551128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551128 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -37.301 Base-Backbone interact. energy: -0.388 local terms energy: -56.275116 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -82.230799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.230799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.230799 (E_RNA) where: Base-Base interactions energy: -38.385 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.414 local terms energy: -43.432203 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -74.777870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.777870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.777870 (E_RNA) where: Base-Base interactions energy: -21.777 where: short stacking energy: -20.473 Base-Backbone interact. energy: 0.079 local terms energy: -53.079435 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -239.206671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.206671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.206671 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.003 local terms energy: -84.532216 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -234.480314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.480314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480314 (E_RNA) where: Base-Base interactions energy: -150.285 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.170 local terms energy: -84.025278 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -220.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.777612 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -72.780 Base-Backbone interact. energy: 0.057 local terms energy: -77.571698 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -20.471 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -231.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358682 (E_RNA) where: Base-Base interactions energy: -146.389 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.011 local terms energy: -84.959328 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -221.524884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.524884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.524884 (E_RNA) where: Base-Base interactions energy: -148.384 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.074 local terms energy: -73.066636 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -13.502 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -216.450070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.450070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.450070 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -71.770 Base-Backbone interact. energy: 0.875 local terms energy: -72.801396 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -108.691610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.691610 (E_RNA) where: Base-Base interactions energy: -44.000 where: short stacking energy: -44.000 Base-Backbone interact. energy: -0.004 local terms energy: -64.687990 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -91.122391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.122391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.122391 (E_RNA) where: Base-Base interactions energy: -40.513 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.377 local terms energy: -50.232149 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -85.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.478390 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.030 local terms energy: -46.160188 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -75.466593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.466593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.466593 (E_RNA) where: Base-Base interactions energy: -20.564 where: short stacking energy: -20.564 Base-Backbone interact. energy: -0.105 local terms energy: -54.797018 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -229.057940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.057940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.057940 (E_RNA) where: Base-Base interactions energy: -154.448 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.179 local terms energy: -74.430896 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -238.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117938 (E_RNA) where: Base-Base interactions energy: -156.436 where: short stacking energy: -70.071 Base-Backbone interact. energy: 1.545 local terms energy: -83.227069 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.741 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -229.356964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.356964 (E_RNA) where: Base-Base interactions energy: -155.283 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.007 local terms energy: -74.066891 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -235.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563965 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -74.804 Base-Backbone interact. energy: 0.513 local terms energy: -77.682133 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -12.395 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -222.435043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.435043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.435043 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.004 local terms energy: -79.507613 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -211.505545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.505545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505545 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -65.950 Base-Backbone interact. energy: -0.034 local terms energy: -66.828251 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -7.521 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -95.036303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036303 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -35.395 Base-Backbone interact. energy: -0.053 local terms energy: -55.068866 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -3.097 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -102.677363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.677363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.677363 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -31.444 Base-Backbone interact. energy: 0.217 local terms energy: -56.666480 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -75.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.844928 (E_RNA) where: Base-Base interactions energy: -26.382 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.035 local terms energy: -49.427360 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 0.057 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: 139 Temperature: 1.350000 Total energy: -99.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797956 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -21.593 Base-Backbone interact. energy: -0.838 local terms energy: -42.022757 where: bonds (distance) C4'-P energy: -8.233 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -1.175 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -233.748568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.748568 (E_RNA) where: Base-Base interactions energy: -151.860 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.003 local terms energy: -81.885642 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -13.921 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -228.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339201 (E_RNA) where: Base-Base interactions energy: -147.907 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.021 local terms energy: -80.410388 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.525 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -231.462304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.462304 (E_RNA) where: Base-Base interactions energy: -152.157 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.028 local terms energy: -79.276915 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -20.651 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -229.927410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927410 (E_RNA) where: Base-Base interactions energy: -152.854 where: short stacking energy: -64.167 Base-Backbone interact. energy: -1.041 local terms energy: -76.033039 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -224.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.589320 (E_RNA) where: Base-Base interactions energy: -145.259 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.007 local terms energy: -79.323441 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.323 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -211.869745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.869745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869745 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.072 local terms energy: -70.160321 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -84.530793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.530793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.530793 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -33.617 Base-Backbone interact. energy: -0.067 local terms energy: -50.846700 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -98.348527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.348527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348527 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -20.616 Base-Backbone interact. energy: -1.519 local terms energy: -56.805533 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -2.396 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -102.881807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.881807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.881807 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.495 local terms energy: -48.885155 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.202651 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -26.482 Base-Backbone interact. energy: 0.444 local terms energy: -38.684883 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -229.810758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.810758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.810758 (E_RNA) where: Base-Base interactions energy: -146.841 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.037 local terms energy: -82.932777 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.036 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -230.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.813875 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.007 local terms energy: -78.249648 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -232.917972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.917972 (E_RNA) where: Base-Base interactions energy: -148.417 where: short stacking energy: -76.555 Base-Backbone interact. energy: -0.008 local terms energy: -84.493059 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -222.901202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.901202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.901202 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.003 local terms energy: -66.241197 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -10.906 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -221.391900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.391900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.391900 (E_RNA) where: Base-Base interactions energy: -146.772 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.004 local terms energy: -74.615879 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -211.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204047 (E_RNA) where: Base-Base interactions energy: -136.147 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.597 local terms energy: -74.460039 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -103.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.072380 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -22.128 Base-Backbone interact. energy: 0.332 local terms energy: -56.497827 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -12.665 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -105.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.840683 (E_RNA) where: Base-Base interactions energy: -50.271 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.241 local terms energy: -55.328954 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -86.367276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367276 (E_RNA) where: Base-Base interactions energy: -41.662 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.172 local terms energy: -44.533579 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -3.746 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -78.352945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.352945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.352945 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.267 local terms energy: -38.780368 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -231.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738030 (E_RNA) where: Base-Base interactions energy: -155.192 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.012 local terms energy: -76.534317 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -11.814 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -237.258068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.258068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.258068 (E_RNA) where: Base-Base interactions energy: -162.543 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.023 local terms energy: -74.692058 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -21.962 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -237.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.260717 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.007 local terms energy: -82.493557 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -228.034471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.034471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.034471 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.003 local terms energy: -76.804633 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.683 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -224.495267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.495267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.495267 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.004 local terms energy: -76.341407 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.540 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -225.113494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.113494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.113494 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -66.766 Base-Backbone interact. energy: -0.005 local terms energy: -82.414202 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -23.868 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -99.593526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.593526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.593526 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -32.607 Base-Backbone interact. energy: -0.075 local terms energy: -52.551859 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -96.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.944265 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.147 local terms energy: -46.901038 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -107.493285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.493285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.493285 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -24.530 Base-Backbone interact. energy: -0.151 local terms energy: -44.706236 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -87.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.279862 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -34.315 Base-Backbone interact. energy: 0.819 local terms energy: -50.490604 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -235.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.051822 (E_RNA) where: Base-Base interactions energy: -157.013 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.071 local terms energy: -77.967805 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.910 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -233.274144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.274144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.274144 (E_RNA) where: Base-Base interactions energy: -145.096 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.009 local terms energy: -88.169636 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -23.722 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -225.874481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.874481 (E_RNA) where: Base-Base interactions energy: -148.479 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.038 local terms energy: -77.357916 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -221.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818314 (E_RNA) where: Base-Base interactions energy: -143.448 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.083 local terms energy: -78.287925 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -220.173236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.173236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.173236 (E_RNA) where: Base-Base interactions energy: -145.133 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.002 local terms energy: -75.038770 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -230.643259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.643259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.643259 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.094 local terms energy: -78.307903 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -21.008 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -98.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.558104 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -32.273 Base-Backbone interact. energy: 0.095 local terms energy: -63.345068 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -91.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.920972 (E_RNA) where: Base-Base interactions energy: -35.263 where: short stacking energy: -35.067 Base-Backbone interact. energy: 0.048 local terms energy: -56.706274 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -7.636 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: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -79.455613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.455613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.455613 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -35.558 Base-Backbone interact. energy: -0.047 local terms energy: -43.850567 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -79.167177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.167177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.167177 (E_RNA) where: Base-Base interactions energy: -25.657 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.529 local terms energy: -52.980773 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -241.664392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.664392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.664392 (E_RNA) where: Base-Base interactions energy: -158.887 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.009 local terms energy: -82.768010 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -8.821 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -237.149322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.149322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.149322 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.046 local terms energy: -74.937158 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.952 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -237.003817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.003817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.003817 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.055 local terms energy: -83.063205 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -22.211 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -228.608612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.608612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.608612 (E_RNA) where: Base-Base interactions energy: -144.856 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.073 local terms energy: -83.679883 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -21.788 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -222.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.624984 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.002 local terms energy: -78.739286 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -20.260 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -215.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.058075 (E_RNA) where: Base-Base interactions energy: -139.788 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.011 local terms energy: -75.258797 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -93.707110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.707110 (E_RNA) where: Base-Base interactions energy: -39.514 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.436 local terms energy: -53.756844 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -84.365256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.365256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.365256 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -22.963 Base-Backbone interact. energy: -0.224 local terms energy: -49.914919 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -0.626 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -81.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.383364 (E_RNA) where: Base-Base interactions energy: -23.445 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.456 local terms energy: -57.481983 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.280 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -68.705190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.705190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.705190 (E_RNA) where: Base-Base interactions energy: -17.075 where: short stacking energy: -17.075 Base-Backbone interact. energy: -0.668 local terms energy: -50.962194 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.901 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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -235.508911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.508911 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -70.499 Base-Backbone interact. energy: -0.028 local terms energy: -82.630405 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.331 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -234.095917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.095917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.095917 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.002 local terms energy: -80.302906 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -234.643787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643787 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -77.044 Base-Backbone interact. energy: 0.515 local terms energy: -82.808148 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -226.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.505150 (E_RNA) where: Base-Base interactions energy: -150.524 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.019 local terms energy: -75.962066 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -228.497272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.497272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.497272 (E_RNA) where: Base-Base interactions energy: -147.461 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.001 local terms energy: -81.035858 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -21.400 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -216.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.517556 (E_RNA) where: Base-Base interactions energy: -147.257 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.271 local terms energy: -69.531770 where: bonds (distance) C4'-P energy: -5.801 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -19.282 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -99.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.868965 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -30.468 Base-Backbone interact. energy: 0.625 local terms energy: -59.106985 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -6.972 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -118.357338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357338 (E_RNA) where: Base-Base interactions energy: -63.660 where: short stacking energy: -40.783 Base-Backbone interact. energy: -0.043 local terms energy: -54.654179 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -4.301 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -79.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.199574 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -22.512 Base-Backbone interact. energy: -0.264 local terms energy: -42.465468 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -1.715 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.684265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.684265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.684265 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.196 local terms energy: -51.702418 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -240.024273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.024273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.024273 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.099 local terms energy: -78.529845 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.426 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -235.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.194233 (E_RNA) where: Base-Base interactions energy: -155.539 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.076 local terms energy: -79.579378 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -228.126239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.126239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.126239 (E_RNA) where: Base-Base interactions energy: -145.970 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.151 local terms energy: -82.006083 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -10.776 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -224.258611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258611 (E_RNA) where: Base-Base interactions energy: -145.071 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.003 local terms energy: -79.185086 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -226.553676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553676 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.104 local terms energy: -73.824648 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -226.747978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.747978 (E_RNA) where: Base-Base interactions energy: -145.934 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.004 local terms energy: -80.809774 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -23.191 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -132.237466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.237466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.237466 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.139 local terms energy: -58.998982 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -91.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.954009 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -34.682 Base-Backbone interact. energy: -0.147 local terms energy: -57.124466 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -83.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.801718 (E_RNA) where: Base-Base interactions energy: -32.327 where: short stacking energy: -29.633 Base-Backbone interact. energy: -0.349 local terms energy: -51.126098 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -85.076026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.076026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.076026 (E_RNA) where: Base-Base interactions energy: -44.639 where: short stacking energy: -27.137 Base-Backbone interact. energy: -0.026 local terms energy: -40.411309 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: 0.474 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -236.352760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.352760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.352760 (E_RNA) where: Base-Base interactions energy: -158.093 where: short stacking energy: -76.624 Base-Backbone interact. energy: -0.001 local terms energy: -78.257951 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -238.252336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.252336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.252336 (E_RNA) where: Base-Base interactions energy: -154.389 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.049 local terms energy: -83.814689 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -22.366 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -233.128766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.128766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.128766 (E_RNA) where: Base-Base interactions energy: -149.635 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.019 local terms energy: -83.474691 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -222.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.902150 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.162 local terms energy: -79.005408 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -220.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.577338 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.111 local terms energy: -73.003989 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -214.728087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728087 (E_RNA) where: Base-Base interactions energy: -141.005 where: short stacking energy: -63.820 Base-Backbone interact. energy: -0.013 local terms energy: -73.709958 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -123.711882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.711882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.711882 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -41.970 Base-Backbone interact. energy: 2.555 local terms energy: -55.847228 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -95.125021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.125021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.125021 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.789 local terms energy: -55.139637 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -5.054 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -96.489012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.489012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.489012 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.022 local terms energy: -58.589055 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -10.928 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -77.233584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.233584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.233584 (E_RNA) where: Base-Base interactions energy: -26.562 where: short stacking energy: -25.719 Base-Backbone interact. energy: 0.655 local terms energy: -51.327336 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -240.858670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.858670 (E_RNA) where: Base-Base interactions energy: -154.909 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.002 local terms energy: -85.947260 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.652 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -234.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.584779 (E_RNA) where: Base-Base interactions energy: -157.479 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.003 local terms energy: -77.102715 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -23.368 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -226.634436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634436 (E_RNA) where: Base-Base interactions energy: -149.082 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.000 local terms energy: -77.551974 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -228.188308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.188308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.188308 (E_RNA) where: Base-Base interactions energy: -145.060 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.030 local terms energy: -83.098630 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -212.939476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.939476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.939476 (E_RNA) where: Base-Base interactions energy: -134.983 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.044 local terms energy: -77.912485 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -212.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853781 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.068 local terms energy: -70.605915 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -18.737 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -110.916637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.916637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.916637 (E_RNA) where: Base-Base interactions energy: -47.960 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.593 local terms energy: -62.363517 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -107.612358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612358 (E_RNA) where: Base-Base interactions energy: -62.555 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.132 local terms energy: -44.925562 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -101.774501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.774501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774501 (E_RNA) where: Base-Base interactions energy: -35.617 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.036 local terms energy: -66.120957 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -87.241011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.241011 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.022 local terms energy: -52.961572 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.236283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.236283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.236283 (E_RNA) where: Base-Base interactions energy: -163.562 where: short stacking energy: -76.829 Base-Backbone interact. energy: 0.746 local terms energy: -80.419310 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -22.274 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -241.161698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161698 (E_RNA) where: Base-Base interactions energy: -163.890 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.118 local terms energy: -77.153443 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -231.961542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.961542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.961542 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -75.001 Base-Backbone interact. energy: -0.001 local terms energy: -83.212063 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -22.976 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -229.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.855246 (E_RNA) where: Base-Base interactions energy: -153.631 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.064 local terms energy: -76.160801 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -8.935 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -205.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887152 (E_RNA) where: Base-Base interactions energy: -136.643 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.263 local terms energy: -68.981581 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.228 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -219.951388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.951388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.951388 (E_RNA) where: Base-Base interactions energy: -143.017 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.005 local terms energy: -76.929363 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -22.976 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -99.738572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.738572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.738572 (E_RNA) where: Base-Base interactions energy: -32.030 where: short stacking energy: -31.656 Base-Backbone interact. energy: -0.204 local terms energy: -67.504500 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -89.136997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.136997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136997 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.246 local terms energy: -52.515278 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -105.737283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737283 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.006 local terms energy: -60.894719 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -81.450862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.450862 (E_RNA) where: Base-Base interactions energy: -30.359 where: short stacking energy: -23.481 Base-Backbone interact. energy: 0.302 local terms energy: -51.394280 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -235.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.261579 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.007 local terms energy: -85.678164 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -238.003295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.003295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.003295 (E_RNA) where: Base-Base interactions energy: -156.689 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.074 local terms energy: -81.239373 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -241.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.327135 (E_RNA) where: Base-Base interactions energy: -163.336 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.003 local terms energy: -77.988293 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -229.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.303216 (E_RNA) where: Base-Base interactions energy: -143.605 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.024 local terms energy: -85.673442 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -207.797650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.797650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.797650 (E_RNA) where: Base-Base interactions energy: -140.698 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.046 local terms energy: -67.053041 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -218.094440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.094440 (E_RNA) where: Base-Base interactions energy: -146.693 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.006 local terms energy: -71.395023 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -96.259682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259682 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.156 local terms energy: -62.732995 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.378 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -112.243213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243213 (E_RNA) where: Base-Base interactions energy: -57.788 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.014 local terms energy: -54.440641 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -4.070 flat angles P-C4'-P energy: -12.343 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -96.233636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.233636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.233636 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -18.597 Base-Backbone interact. energy: -0.009 local terms energy: -51.820881 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -1.560 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -88.549234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.549234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.549234 (E_RNA) where: Base-Base interactions energy: -30.788 where: short stacking energy: -28.636 Base-Backbone interact. energy: -1.141 local terms energy: -56.620468 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -236.221982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.221982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.221982 (E_RNA) where: Base-Base interactions energy: -155.536 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.012 local terms energy: -80.673725 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -239.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.249434 (E_RNA) where: Base-Base interactions energy: -159.865 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.015 local terms energy: -79.368876 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -232.480267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.480267 (E_RNA) where: Base-Base interactions energy: -156.940 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.006 local terms energy: -75.534077 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -7.454 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -232.359019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.359019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.359019 (E_RNA) where: Base-Base interactions energy: -151.047 where: short stacking energy: -71.235 Base-Backbone interact. energy: -0.002 local terms energy: -81.310110 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -21.227 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: 151 Temperature: 1.100000 Total energy: -223.564646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.564646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.564646 (E_RNA) where: Base-Base interactions energy: -144.669 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.027 local terms energy: -78.868310 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -233.971478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.971478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.971478 (E_RNA) where: Base-Base interactions energy: -156.938 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.038 local terms energy: -76.995375 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -128.178816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.178816 (E_RNA) where: Base-Base interactions energy: -67.587 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.555 local terms energy: -60.037609 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -91.956966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.956966 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.078 local terms energy: -51.383775 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -77.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.154504 (E_RNA) where: Base-Base interactions energy: -33.312 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.803 local terms energy: -43.039884 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -3.834 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -89.291561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.291561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.291561 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -28.092 Base-Backbone interact. energy: 0.349 local terms energy: -61.548618 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -237.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.254918 (E_RNA) where: Base-Base interactions energy: -154.800 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.005 local terms energy: -82.449987 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -236.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644009 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -75.132 Base-Backbone interact. energy: 0.115 local terms energy: -87.731693 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.416 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -227.258145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.258145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.258145 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -72.822 Base-Backbone interact. energy: -0.002 local terms energy: -74.364551 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -229.264076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264076 (E_RNA) where: Base-Base interactions energy: -152.941 where: short stacking energy: -76.255 Base-Backbone interact. energy: -0.089 local terms energy: -76.234345 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -231.236633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.236633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.236633 (E_RNA) where: Base-Base interactions energy: -161.076 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.006 local terms energy: -70.154948 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -222.104090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.104090 (E_RNA) where: Base-Base interactions energy: -142.147 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.016 local terms energy: -79.940953 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -92.263626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.263626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.263626 (E_RNA) where: Base-Base interactions energy: -39.056 where: short stacking energy: -39.056 Base-Backbone interact. energy: 1.499 local terms energy: -54.706936 where: bonds (distance) C4'-P energy: -6.426 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -131.394959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.394959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.394959 (E_RNA) where: Base-Base interactions energy: -79.964 where: short stacking energy: -37.482 Base-Backbone interact. energy: -0.095 local terms energy: -51.336097 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -0.526 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -80.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.897513 (E_RNA) where: Base-Base interactions energy: -32.301 where: short stacking energy: -21.674 Base-Backbone interact. energy: -0.254 local terms energy: -48.342121 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -84.420911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.420911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.420911 (E_RNA) where: Base-Base interactions energy: -31.453 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.396 local terms energy: -52.571232 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -239.531832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.531832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.531832 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.023 local terms energy: -80.939242 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -230.843206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.843206 (E_RNA) where: Base-Base interactions energy: -147.436 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.001 local terms energy: -83.406479 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -227.144358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.144358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.144358 (E_RNA) where: Base-Base interactions energy: -155.647 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.004 local terms energy: -71.493688 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -218.726151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.726151 (E_RNA) where: Base-Base interactions energy: -138.904 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.353 local terms energy: -79.469215 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -21.183 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -229.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852111 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.001 local terms energy: -80.200074 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -212.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311278 (E_RNA) where: Base-Base interactions energy: -138.279 where: short stacking energy: -64.731 Base-Backbone interact. energy: -0.026 local terms energy: -74.006705 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.400 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -96.957224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957224 (E_RNA) where: Base-Base interactions energy: -46.540 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.018 local terms energy: -50.399375 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.369 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -88.805128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805128 (E_RNA) where: Base-Base interactions energy: -30.005 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.044 local terms energy: -58.756728 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -131.330684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.330684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.330684 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -40.915 Base-Backbone interact. energy: -2.029 local terms energy: -54.686784 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -80.873628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.873628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.873628 (E_RNA) where: Base-Base interactions energy: -27.913 where: short stacking energy: -27.823 Base-Backbone interact. energy: -1.126 local terms energy: -51.835243 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -234.890675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.890675 (E_RNA) where: Base-Base interactions energy: -158.939 where: short stacking energy: -71.987 Base-Backbone interact. energy: -0.023 local terms energy: -75.928824 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.818 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -229.882520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882520 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.020 local terms energy: -80.765188 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -219.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280899 (E_RNA) where: Base-Base interactions energy: -140.020 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.706 local terms energy: -78.555180 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -19.034 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -225.615359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.615359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.615359 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.002 local terms energy: -81.311271 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -231.658473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.658473 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -73.065 Base-Backbone interact. energy: 0.175 local terms energy: -76.666024 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -19.543 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -196.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987165 (E_RNA) where: Base-Base interactions energy: -128.515 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.094 local terms energy: -68.378978 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -15.237 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: 154 Temperature: 1.200000 Total energy: -104.848115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.848115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.848115 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.572 local terms energy: -53.681356 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -87.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.685980 (E_RNA) where: Base-Base interactions energy: -31.726 where: short stacking energy: -21.482 Base-Backbone interact. energy: -0.350 local terms energy: -55.609690 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -9.188 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -80.411329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.411329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.411329 (E_RNA) where: Base-Base interactions energy: -23.590 where: short stacking energy: -21.658 Base-Backbone interact. energy: -0.218 local terms energy: -56.603098 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -91.929590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.929590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.929590 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.031 local terms energy: -52.956616 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -1.957 tors. eta vs tors. theta energy: -8.108 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -236.605598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.605598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.605598 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -71.578 Base-Backbone interact. energy: -0.011 local terms energy: -81.817945 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -234.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.715858 (E_RNA) where: Base-Base interactions energy: -151.593 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.005 local terms energy: -83.117546 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -22.292 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -225.353108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353108 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.005 local terms energy: -76.167974 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -20.833 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -221.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.398020 (E_RNA) where: Base-Base interactions energy: -147.024 where: short stacking energy: -70.024 Base-Backbone interact. energy: 0.591 local terms energy: -74.965020 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -219.336203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336203 (E_RNA) where: Base-Base interactions energy: -142.448 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.003 local terms energy: -76.885543 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -215.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.323602 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.032 local terms energy: -76.913561 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -21.124 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: 155 Temperature: 1.200000 Total energy: -100.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.061665 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.003 local terms energy: -60.150724 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -6.026 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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -99.270243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.270243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.270243 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.035 local terms energy: -59.637755 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -9.931 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: 155 Temperature: 1.300000 Total energy: -89.494611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.494611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.494611 (E_RNA) where: Base-Base interactions energy: -31.125 where: short stacking energy: -26.740 Base-Backbone interact. energy: 1.658 local terms energy: -60.027869 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -82.085139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.085139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.085139 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.016 local terms energy: -37.052332 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -1.200 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -239.993207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.993207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.993207 (E_RNA) where: Base-Base interactions energy: -156.645 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.003 local terms energy: -83.345255 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -244.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.210462 (E_RNA) where: Base-Base interactions energy: -158.116 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.040 local terms energy: -86.054242 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -24.593 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: 156 Temperature: 1.000000 Total energy: -223.136388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.136388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.136388 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.008 local terms energy: -74.396339 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -229.893153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.893153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.893153 (E_RNA) where: Base-Base interactions energy: -152.085 where: short stacking energy: -70.247 Base-Backbone interact. energy: 0.918 local terms energy: -78.725579 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -221.432828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.432828 (E_RNA) where: Base-Base interactions energy: -144.429 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.120 local terms energy: -76.883651 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -18.152 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -209.383876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.383876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.383876 (E_RNA) where: Base-Base interactions energy: -139.099 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.098 local terms energy: -70.187119 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -123.691847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.691847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.691847 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -32.152 Base-Backbone interact. energy: 1.221 local terms energy: -59.664531 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -80.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.776053 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -28.266 Base-Backbone interact. energy: 0.834 local terms energy: -53.036951 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -122.564324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.564324 (E_RNA) where: Base-Base interactions energy: -70.319 where: short stacking energy: -32.613 Base-Backbone interact. energy: -0.873 local terms energy: -51.372419 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -4.752 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -78.614517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.614517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.614517 (E_RNA) where: Base-Base interactions energy: -32.804 where: short stacking energy: -32.804 Base-Backbone interact. energy: -0.195 local terms energy: -45.616470 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -239.599842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.599842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.599842 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.011 local terms energy: -84.469111 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -23.370 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: 157 Temperature: 0.950000 Total energy: -228.082513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.082513 (E_RNA) where: Base-Base interactions energy: -150.869 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.032 local terms energy: -77.181327 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -227.114322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114322 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.591 local terms energy: -76.111944 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -12.110 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -228.992178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.992178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.992178 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.025 local terms energy: -76.616628 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -221.443823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.443823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443823 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.004 local terms energy: -76.555454 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -130.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.822409 (E_RNA) where: Base-Base interactions energy: -75.748 where: short stacking energy: -28.672 Base-Backbone interact. energy: 2.143 local terms energy: -57.217616 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -212.331649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.331649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.331649 (E_RNA) where: Base-Base interactions energy: -137.397 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.000 local terms energy: -74.934148 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -132.593021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.593021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.593021 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.137 local terms energy: -64.625148 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -83.474250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.474250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.474250 (E_RNA) where: Base-Base interactions energy: -28.797 where: short stacking energy: -24.686 Base-Backbone interact. energy: 0.158 local terms energy: -54.835412 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -81.947233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.947233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.947233 (E_RNA) where: Base-Base interactions energy: -26.204 where: short stacking energy: -22.298 Base-Backbone interact. energy: -0.261 local terms energy: -55.482026 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -238.467927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.467927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.467927 (E_RNA) where: Base-Base interactions energy: -155.770 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.005 local terms energy: -82.692708 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.480 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -238.027445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.027445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.027445 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.036 local terms energy: -82.156255 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -24.007 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -227.880095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.880095 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.001 local terms energy: -80.380904 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -220.351198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.351198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351198 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.750 local terms energy: -79.600061 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -223.757200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.757200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.757200 (E_RNA) where: Base-Base interactions energy: -153.689 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.019 local terms energy: -70.049207 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -162.866171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.866171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.866171 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.140 local terms energy: -67.111138 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -206.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.765342 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.011 local terms energy: -69.671443 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -129.023949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.023949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.023949 (E_RNA) where: Base-Base interactions energy: -72.916 where: short stacking energy: -38.154 Base-Backbone interact. energy: -0.464 local terms energy: -55.644468 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -83.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.371155 (E_RNA) where: Base-Base interactions energy: -23.417 where: short stacking energy: -23.417 Base-Backbone interact. energy: -0.186 local terms energy: -59.768449 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -2.073 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -75.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.220303 (E_RNA) where: Base-Base interactions energy: -21.799 where: short stacking energy: -20.881 Base-Backbone interact. energy: -0.104 local terms energy: -53.318186 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: 3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -238.506930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.506930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.506930 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.076 local terms energy: -81.731967 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -19.350 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -234.298594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.298594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298594 (E_RNA) where: Base-Base interactions energy: -155.546 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.072 local terms energy: -78.680378 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -231.145235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.145235 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.015 local terms energy: -82.486253 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.938 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -229.509799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.509799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.509799 (E_RNA) where: Base-Base interactions energy: -150.970 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.170 local terms energy: -78.369397 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -227.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.871738 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -72.655 Base-Backbone interact. energy: 1.033 local terms energy: -78.589805 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -22.407 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: 159 Temperature: 1.150000 Total energy: -207.154854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.154854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.154854 (E_RNA) where: Base-Base interactions energy: -130.063 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.016 local terms energy: -77.076068 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -163.320481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.320481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.320481 (E_RNA) where: Base-Base interactions energy: -93.290 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.077 local terms energy: -69.953078 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -119.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398537 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -23.828 Base-Backbone interact. energy: 1.023 local terms energy: -56.065646 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -87.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.557905 (E_RNA) where: Base-Base interactions energy: -28.875 where: short stacking energy: -28.875 Base-Backbone interact. energy: 1.472 local terms energy: -60.154383 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -74.103166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.103166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.103166 (E_RNA) where: Base-Base interactions energy: -28.108 where: short stacking energy: -16.873 Base-Backbone interact. energy: 0.214 local terms energy: -46.209031 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: 3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -234.488133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488133 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.004 local terms energy: -85.381479 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -232.618058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.618058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.618058 (E_RNA) where: Base-Base interactions energy: -152.264 where: short stacking energy: -75.726 Base-Backbone interact. energy: -0.014 local terms energy: -80.340007 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -228.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.392905 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.003 local terms energy: -80.390089 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -19.918 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -228.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182271 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.010 local terms energy: -70.826781 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -9.439 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -223.554178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.554178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.554178 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.002 local terms energy: -75.437653 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.410 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -212.264611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264611 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -60.148 Base-Backbone interact. energy: 1.199 local terms energy: -76.449281 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -19.166 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -125.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253656 (E_RNA) where: Base-Base interactions energy: -70.402 where: short stacking energy: -42.262 Base-Backbone interact. energy: 0.009 local terms energy: -54.860760 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -125.277059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.277059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.277059 (E_RNA) where: Base-Base interactions energy: -75.045 where: short stacking energy: -41.777 Base-Backbone interact. energy: -0.353 local terms energy: -49.878905 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -105.424861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.424861 (E_RNA) where: Base-Base interactions energy: -48.581 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.131 local terms energy: -56.712618 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -4.732 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -91.118674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.118674 (E_RNA) where: Base-Base interactions energy: -36.881 where: short stacking energy: -35.443 Base-Backbone interact. energy: -0.054 local terms energy: -54.183794 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -8.098 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -237.409269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.409269 (E_RNA) where: Base-Base interactions energy: -151.009 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.002 local terms energy: -86.398421 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -21.098 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -222.675912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.675912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.675912 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -68.522 Base-Backbone interact. energy: 0.773 local terms energy: -79.247429 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -21.708 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -221.476539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.476539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.476539 (E_RNA) where: Base-Base interactions energy: -140.606 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.142 local terms energy: -80.728323 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -232.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.341258 (E_RNA) where: Base-Base interactions energy: -155.980 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.014 local terms energy: -76.347022 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -218.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251047 (E_RNA) where: Base-Base interactions energy: -135.985 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.022 local terms energy: -82.243719 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -134.342708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.342708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.342708 (E_RNA) where: Base-Base interactions energy: -72.753 where: short stacking energy: -35.298 Base-Backbone interact. energy: -0.109 local terms energy: -61.480021 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -206.264075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.264075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.264075 (E_RNA) where: Base-Base interactions energy: -132.819 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.022 local terms energy: -73.422671 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -147.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489355 (E_RNA) where: Base-Base interactions energy: -89.084 where: short stacking energy: -43.754 Base-Backbone interact. energy: 0.150 local terms energy: -58.555985 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -2.685 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -81.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.161200 (E_RNA) where: Base-Base interactions energy: -26.344 where: short stacking energy: -16.777 Base-Backbone interact. energy: -0.043 local terms energy: -54.773612 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -73.277933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.277933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.277933 (E_RNA) where: Base-Base interactions energy: -22.261 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.289 local terms energy: -50.727493 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -237.677424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.677424 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.449 local terms energy: -84.357369 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -239.437093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.437093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437093 (E_RNA) where: Base-Base interactions energy: -156.465 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.006 local terms energy: -82.966044 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -214.035116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035116 (E_RNA) where: Base-Base interactions energy: -132.972 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.002 local terms energy: -81.060791 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -221.288147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.288147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288147 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -71.730 Base-Backbone interact. energy: -0.017 local terms energy: -75.784514 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -212.739641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.739641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.739641 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -73.516 Base-Backbone interact. energy: 0.031 local terms energy: -60.906917 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -136.743543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.743543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.743543 (E_RNA) where: Base-Base interactions energy: -74.725 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.146 local terms energy: -61.872442 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -8.282 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -198.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.088993 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.006 local terms energy: -63.793117 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -19.986 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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -143.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.182647 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.134 local terms energy: -61.978546 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -81.924913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.924913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.924913 (E_RNA) where: Base-Base interactions energy: -27.336 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.143 local terms energy: -54.446439 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -74.376431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.376431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.376431 (E_RNA) where: Base-Base interactions energy: -22.972 where: short stacking energy: -21.457 Base-Backbone interact. energy: -0.207 local terms energy: -51.197648 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: 2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -236.919852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.919852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.919852 (E_RNA) where: Base-Base interactions energy: -153.701 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.012 local terms energy: -83.206754 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.243 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -235.297189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.297189 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.059 local terms energy: -80.993166 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.593 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -227.414279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.414279 (E_RNA) where: Base-Base interactions energy: -143.190 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.683 local terms energy: -83.541030 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -14.613 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -226.083194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.083194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083194 (E_RNA) where: Base-Base interactions energy: -149.581 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.123 local terms energy: -76.379414 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -226.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.260174 (E_RNA) where: Base-Base interactions energy: -146.113 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.007 local terms energy: -80.140587 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -211.528642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.528642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.528642 (E_RNA) where: Base-Base interactions energy: -133.927 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.005 local terms energy: -77.596030 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -20.344 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -154.289696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.289696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.289696 (E_RNA) where: Base-Base interactions energy: -86.458 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.144 local terms energy: -67.688181 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -133.285973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.285973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285973 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.212 local terms energy: -48.645421 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -75.988103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.988103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.988103 (E_RNA) where: Base-Base interactions energy: -19.839 where: short stacking energy: -17.867 Base-Backbone interact. energy: 1.433 local terms energy: -57.582410 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -2.504 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -70.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.063298 (E_RNA) where: Base-Base interactions energy: -20.750 where: short stacking energy: -19.912 Base-Backbone interact. energy: -0.213 local terms energy: -49.100356 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -240.176890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.176890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.176890 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.062 local terms energy: -84.054864 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.929 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -239.668443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.668443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.668443 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -71.412 Base-Backbone interact. energy: -0.009 local terms energy: -85.309138 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.460 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -230.063333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.063333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.063333 (E_RNA) where: Base-Base interactions energy: -145.443 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.490 local terms energy: -84.131038 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -218.279798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.279798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.279798 (E_RNA) where: Base-Base interactions energy: -143.752 where: short stacking energy: -62.162 Base-Backbone interact. energy: -0.038 local terms energy: -74.490255 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -217.787380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.787380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.787380 (E_RNA) where: Base-Base interactions energy: -145.836 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.001 local terms energy: -71.950023 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -213.784656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.784656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.784656 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.001 local terms energy: -71.017768 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -17.470 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -130.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.776877 (E_RNA) where: Base-Base interactions energy: -72.755 where: short stacking energy: -42.714 Base-Backbone interact. energy: 0.291 local terms energy: -58.313196 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -88.695927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.695927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.695927 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.131 local terms energy: -45.535562 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -1.994 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -93.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.820921 (E_RNA) where: Base-Base interactions energy: -32.040 where: short stacking energy: -24.786 Base-Backbone interact. energy: -0.168 local terms energy: -61.612463 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -74.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.759737 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.158 local terms energy: -41.821920 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -6.875 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -238.499439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.499439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.499439 (E_RNA) where: Base-Base interactions energy: -155.684 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.003 local terms energy: -82.812044 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -238.286049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286049 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.063 local terms energy: -80.629714 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -223.961703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.961703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.961703 (E_RNA) where: Base-Base interactions energy: -149.699 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.035 local terms energy: -74.227115 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.951 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -220.030088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030088 (E_RNA) where: Base-Base interactions energy: -151.746 where: short stacking energy: -67.435 Base-Backbone interact. energy: -0.123 local terms energy: -68.161716 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -17.225 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -215.362432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.362432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.362432 (E_RNA) where: Base-Base interactions energy: -143.836 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.001 local terms energy: -71.525785 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -19.048 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -214.936573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936573 (E_RNA) where: Base-Base interactions energy: -141.610 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.019 local terms energy: -73.307985 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -14.489 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -135.081089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.081089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.081089 (E_RNA) where: Base-Base interactions energy: -76.494 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.274 local terms energy: -58.312434 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -5.771 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -101.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845080 (E_RNA) where: Base-Base interactions energy: -38.742 where: short stacking energy: -38.742 Base-Backbone interact. energy: -0.012 local terms energy: -63.090940 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -91.829200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829200 (E_RNA) where: Base-Base interactions energy: -33.989 where: short stacking energy: -22.337 Base-Backbone interact. energy: -0.188 local terms energy: -57.651784 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -78.271775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.271775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.271775 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -27.401 Base-Backbone interact. energy: 2.658 local terms energy: -53.528313 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -240.894575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894575 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -73.469 Base-Backbone interact. energy: 0.123 local terms energy: -85.837020 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -233.092449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.092449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.092449 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.015 local terms energy: -83.960131 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -230.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295361 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -63.046 Base-Backbone interact. energy: -0.235 local terms energy: -76.267214 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -226.634466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634466 (E_RNA) where: Base-Base interactions energy: -156.886 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.160 local terms energy: -69.588942 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -222.670757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.670757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.670757 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.096 local terms energy: -75.988990 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -205.684453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.684453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.684453 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -64.031 Base-Backbone interact. energy: -0.034 local terms energy: -67.611984 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -18.240 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -137.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.206779 (E_RNA) where: Base-Base interactions energy: -75.701 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.091 local terms energy: -61.415018 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -86.512202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.512202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.512202 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -32.700 Base-Backbone interact. energy: 0.822 local terms energy: -54.634180 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -94.312643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.312643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.312643 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.147 local terms energy: -54.466277 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -85.876126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.876126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.876126 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.010 local terms energy: -52.822070 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -235.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805872 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.006 local terms energy: -77.031664 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -21.707 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -222.332614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.332614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332614 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.099 local terms energy: -73.529393 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -223.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.852767 (E_RNA) where: Base-Base interactions energy: -140.272 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.003 local terms energy: -83.577266 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.546 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -223.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.437025 (E_RNA) where: Base-Base interactions energy: -145.138 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.019 local terms energy: -78.279249 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -220.230000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.230000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.230000 (E_RNA) where: Base-Base interactions energy: -145.592 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.015 local terms energy: -74.622367 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -220.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.176098 (E_RNA) where: Base-Base interactions energy: -141.533 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.217 local terms energy: -78.427072 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -7.427 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -130.552625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.552625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.552625 (E_RNA) where: Base-Base interactions energy: -68.121 where: short stacking energy: -38.240 Base-Backbone interact. energy: -0.214 local terms energy: -62.217447 where: bonds (distance) C4'-P energy: -9.104 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -88.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.487618 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -19.610 Base-Backbone interact. energy: -0.370 local terms energy: -49.290927 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -91.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.299639 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -34.205 Base-Backbone interact. energy: -1.299 local terms energy: -55.795664 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -82.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.104558 (E_RNA) where: Base-Base interactions energy: -25.038 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.066 local terms energy: -57.001166 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -3.272 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -239.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.669525 (E_RNA) where: Base-Base interactions energy: -154.445 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.008 local terms energy: -85.217117 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -228.073271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.073271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073271 (E_RNA) where: Base-Base interactions energy: -150.791 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.174 local terms energy: -77.108657 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.131 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -231.707482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.707482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.707482 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.009 local terms energy: -84.476519 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -214.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.279598 (E_RNA) where: Base-Base interactions energy: -142.829 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.005 local terms energy: -71.445338 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -214.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.377335 (E_RNA) where: Base-Base interactions energy: -137.645 where: short stacking energy: -63.567 Base-Backbone interact. energy: -0.032 local terms energy: -76.700539 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -216.724659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.724659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.724659 (E_RNA) where: Base-Base interactions energy: -145.388 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.007 local terms energy: -71.329805 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -134.648201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.648201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.648201 (E_RNA) where: Base-Base interactions energy: -72.352 where: short stacking energy: -37.560 Base-Backbone interact. energy: -0.835 local terms energy: -61.461334 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -87.966269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.966269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.966269 (E_RNA) where: Base-Base interactions energy: -32.673 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.054 local terms energy: -55.239303 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -98.926705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.926705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.926705 (E_RNA) where: Base-Base interactions energy: -39.018 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.365 local terms energy: -59.543502 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -6.580 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -75.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.926582 (E_RNA) where: Base-Base interactions energy: -27.901 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.089 local terms energy: -47.936591 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -233.488837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.488837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.488837 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.291 local terms energy: -80.485787 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -233.435896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.435896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.435896 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.001 local terms energy: -83.067418 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -226.054667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.054667 (E_RNA) where: Base-Base interactions energy: -155.787 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.078 local terms energy: -70.190412 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -227.589347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.589347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.589347 (E_RNA) where: Base-Base interactions energy: -148.390 where: short stacking energy: -74.536 Base-Backbone interact. energy: -0.004 local terms energy: -79.195526 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -206.447953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.447953 (E_RNA) where: Base-Base interactions energy: -134.953 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.094 local terms energy: -71.400704 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -207.815073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.815073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.815073 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.249 local terms energy: -71.635571 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -133.502810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.502810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.502810 (E_RNA) where: Base-Base interactions energy: -73.241 where: short stacking energy: -35.559 Base-Backbone interact. energy: 2.758 local terms energy: -63.019842 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -99.186483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.186483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.186483 (E_RNA) where: Base-Base interactions energy: -45.085 where: short stacking energy: -41.418 Base-Backbone interact. energy: -0.149 local terms energy: -53.953243 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -92.844072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.844072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.844072 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -23.513 Base-Backbone interact. energy: -0.064 local terms energy: -46.229022 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -83.282799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.282799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.282799 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.038 local terms energy: -46.667844 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -229.132414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.132414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.132414 (E_RNA) where: Base-Base interactions energy: -148.205 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.058 local terms energy: -80.869671 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -23.658 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -230.848433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848433 (E_RNA) where: Base-Base interactions energy: -148.617 where: short stacking energy: -71.143 Base-Backbone interact. energy: -0.008 local terms energy: -82.223266 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -228.948422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948422 (E_RNA) where: Base-Base interactions energy: -151.434 where: short stacking energy: -68.559 Base-Backbone interact. energy: -0.181 local terms energy: -77.333054 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -222.482245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.482245 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -75.197 Base-Backbone interact. energy: -0.050 local terms energy: -75.373032 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -8.954 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: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -224.357591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.357591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.357591 (E_RNA) where: Base-Base interactions energy: -147.149 where: short stacking energy: -67.105 Base-Backbone interact. energy: 1.276 local terms energy: -78.484235 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -208.390542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.390542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.390542 (E_RNA) where: Base-Base interactions energy: -126.447 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.113 local terms energy: -81.830904 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -129.308784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.308784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.308784 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.192 local terms energy: -58.788486 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.740 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -83.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695157 (E_RNA) where: Base-Base interactions energy: -29.709 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.329 local terms energy: -53.656699 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -84.258709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.258709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.258709 (E_RNA) where: Base-Base interactions energy: -34.607 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.002 local terms energy: -49.649616 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -88.326712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.326712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.326712 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -25.545 Base-Backbone interact. energy: -0.066 local terms energy: -55.204280 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -241.392288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.392288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.392288 (E_RNA) where: Base-Base interactions energy: -154.776 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.003 local terms energy: -86.612953 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.271 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -223.406509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.406509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.406509 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.096 local terms energy: -72.848664 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -225.654045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.654045 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.007 local terms energy: -81.513423 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -20.637 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -227.839341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.839341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.839341 (E_RNA) where: Base-Base interactions energy: -148.502 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.056 local terms energy: -79.281040 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -223.030069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030069 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.012 local terms energy: -73.025698 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -5.418 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -220.230587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.230587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.230587 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -68.908 Base-Backbone interact. energy: 0.347 local terms energy: -72.139886 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -131.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.044210 (E_RNA) where: Base-Base interactions energy: -73.132 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.126 local terms energy: -57.786373 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -8.838 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: 171 Temperature: 1.250000 Total energy: -86.749019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749019 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -24.521 Base-Backbone interact. energy: -0.392 local terms energy: -58.521095 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -81.068122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.068122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.068122 (E_RNA) where: Base-Base interactions energy: -35.769 where: short stacking energy: -23.276 Base-Backbone interact. energy: -0.907 local terms energy: -44.392547 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -5.304 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: 2.300 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -73.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.787556 (E_RNA) where: Base-Base interactions energy: -28.595 where: short stacking energy: -20.824 Base-Backbone interact. energy: -0.243 local terms energy: -44.949575 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -238.770638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.770638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.770638 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.043 local terms energy: -82.892176 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -21.873 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -230.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074820 (E_RNA) where: Base-Base interactions energy: -150.340 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.032 local terms energy: -79.702196 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -230.392015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.392015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.392015 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -73.997 Base-Backbone interact. energy: 2.290 local terms energy: -78.398683 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -224.339539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.339539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.339539 (E_RNA) where: Base-Base interactions energy: -139.895 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.005 local terms energy: -84.439955 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -216.722871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.722871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.722871 (E_RNA) where: Base-Base interactions energy: -139.631 where: short stacking energy: -68.194 Base-Backbone interact. energy: -0.472 local terms energy: -76.619562 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -215.874512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.874512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.874512 (E_RNA) where: Base-Base interactions energy: -139.507 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.005 local terms energy: -76.362987 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.691 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -97.743451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.743451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.743451 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -22.581 Base-Backbone interact. energy: -0.039 local terms energy: -56.137904 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -120.182920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.182920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.182920 (E_RNA) where: Base-Base interactions energy: -55.340 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.676 local terms energy: -64.166836 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -8.856 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -81.757407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.757407 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.362 local terms energy: -47.352276 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: 0.462 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -80.555543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.555543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.555543 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.222 local terms energy: -43.098519 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -8.466 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -237.572122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.572122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.572122 (E_RNA) where: Base-Base interactions energy: -157.190 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.004 local terms energy: -80.378066 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.607 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -229.020206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.020206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.020206 (E_RNA) where: Base-Base interactions energy: -153.991 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.067 local terms energy: -74.962197 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -235.531834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.531834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.531834 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.077 local terms energy: -81.742786 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -227.387840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.387840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387840 (E_RNA) where: Base-Base interactions energy: -156.389 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.042 local terms energy: -70.957151 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -18.382 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -227.960355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.960355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.960355 (E_RNA) where: Base-Base interactions energy: -152.383 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.011 local terms energy: -75.566638 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -20.307 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -209.778219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.778219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.778219 (E_RNA) where: Base-Base interactions energy: -133.101 where: short stacking energy: -57.632 Base-Backbone interact. energy: -0.134 local terms energy: -76.543660 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -18.313 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -97.033937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.033937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033937 (E_RNA) where: Base-Base interactions energy: -37.560 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.071 local terms energy: -59.403404 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -9.563 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -120.164153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.164153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.164153 (E_RNA) where: Base-Base interactions energy: -68.132 where: short stacking energy: -32.239 Base-Backbone interact. energy: -0.273 local terms energy: -51.758822 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.318 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -81.609803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.609803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.609803 (E_RNA) where: Base-Base interactions energy: -26.673 where: short stacking energy: -20.739 Base-Backbone interact. energy: -0.163 local terms energy: -54.773999 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -74.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.100034 (E_RNA) where: Base-Base interactions energy: -28.693 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.412 local terms energy: -44.995028 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: 2.362 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: 174 Temperature: 0.900000 Total energy: -242.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838840 (E_RNA) where: Base-Base interactions energy: -160.513 where: short stacking energy: -74.678 Base-Backbone interact. energy: 0.514 local terms energy: -82.839030 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -236.763011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.763011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.763011 (E_RNA) where: Base-Base interactions energy: -154.059 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.052 local terms energy: -82.652105 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -227.803842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803842 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.042 local terms energy: -69.743323 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -18.600 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -231.059504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.059504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.059504 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -77.670 Base-Backbone interact. energy: 1.379 local terms energy: -81.442599 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.035 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -233.167146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167146 (E_RNA) where: Base-Base interactions energy: -153.279 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.010 local terms energy: -79.878568 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -21.761 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -205.175666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.175666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.175666 (E_RNA) where: Base-Base interactions energy: -130.862 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.190 local terms energy: -74.124408 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -94.624698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.624698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.624698 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -25.504 Base-Backbone interact. energy: -0.118 local terms energy: -55.371093 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -93.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.131797 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.133 local terms energy: -52.860689 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -86.122278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.122278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.122278 (E_RNA) where: Base-Base interactions energy: -46.927 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.164 local terms energy: -39.031858 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.214728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.214728 (E_RNA) where: Base-Base interactions energy: -29.569 where: short stacking energy: -29.569 Base-Backbone interact. energy: -0.198 local terms energy: -54.447543 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -240.348610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348610 (E_RNA) where: Base-Base interactions energy: -160.190 where: short stacking energy: -70.820 Base-Backbone interact. energy: 0.754 local terms energy: -80.912324 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.135 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -230.386111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.386111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.386111 (E_RNA) where: Base-Base interactions energy: -151.752 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.124 local terms energy: -78.509925 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -19.183 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -232.832463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.832463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.832463 (E_RNA) where: Base-Base interactions energy: -146.324 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.064 local terms energy: -86.444760 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -221.640778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640778 (E_RNA) where: Base-Base interactions energy: -144.162 where: short stacking energy: -68.299 Base-Backbone interact. energy: 0.447 local terms energy: -77.925686 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -226.688988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.688988 (E_RNA) where: Base-Base interactions energy: -149.773 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.014 local terms energy: -76.902402 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -20.263 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -212.935462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.935462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.935462 (E_RNA) where: Base-Base interactions energy: -135.477 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.001 local terms energy: -77.457809 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -20.678 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -128.922019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.922019 (E_RNA) where: Base-Base interactions energy: -72.089 where: short stacking energy: -37.849 Base-Backbone interact. energy: 0.163 local terms energy: -56.995500 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -8.314 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: 175 Temperature: 1.250000 Total energy: -90.576760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.576760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.576760 (E_RNA) where: Base-Base interactions energy: -32.419 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.353 local terms energy: -57.804559 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -91.848984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.848984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.848984 (E_RNA) where: Base-Base interactions energy: -43.348 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.034 local terms energy: -48.467680 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -3.900 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -83.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.433995 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -38.934 Base-Backbone interact. energy: -0.389 local terms energy: -44.110691 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -236.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.141558 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -72.112 Base-Backbone interact. energy: -0.018 local terms energy: -85.386117 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -233.416574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.416574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.416574 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.001 local terms energy: -84.426590 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -226.825918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.825918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.825918 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.013 local terms energy: -80.074299 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -216.310286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.310286 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -66.173 Base-Backbone interact. energy: -0.069 local terms energy: -74.346683 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -20.367 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -220.665441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.665441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.665441 (E_RNA) where: Base-Base interactions energy: -150.019 where: short stacking energy: -69.982 Base-Backbone interact. energy: 0.111 local terms energy: -70.757817 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -215.038555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038555 (E_RNA) where: Base-Base interactions energy: -136.035 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.189 local terms energy: -78.814474 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -131.474641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.474641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.474641 (E_RNA) where: Base-Base interactions energy: -77.983 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.082 local terms energy: -53.409276 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -8.248 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: 176 Temperature: 1.250000 Total energy: -91.290890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.290890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.290890 (E_RNA) where: Base-Base interactions energy: -31.625 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.437 local terms energy: -59.228658 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -87.769376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.769376 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -35.544 Base-Backbone interact. energy: -0.002 local terms energy: -52.222881 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -86.670848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.670848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.670848 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -29.955 Base-Backbone interact. energy: -1.829 local terms energy: -40.944352 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -236.615814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.615814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.615814 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -77.220 Base-Backbone interact. energy: 0.455 local terms energy: -78.059287 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -18.060 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -237.674469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.674469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.674469 (E_RNA) where: Base-Base interactions energy: -152.261 where: short stacking energy: -71.978 Base-Backbone interact. energy: -0.178 local terms energy: -85.235262 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -23.559 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -232.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.116298 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.083 local terms energy: -83.193808 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.051 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -228.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.933193 (E_RNA) where: Base-Base interactions energy: -154.374 where: short stacking energy: -75.214 Base-Backbone interact. energy: -0.038 local terms energy: -74.521047 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.851 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -218.732893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.732893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.732893 (E_RNA) where: Base-Base interactions energy: -146.781 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.002 local terms energy: -71.949368 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -7.189 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -213.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.799602 (E_RNA) where: Base-Base interactions energy: -136.024 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.069 local terms energy: -77.706688 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -129.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354168 (E_RNA) where: Base-Base interactions energy: -73.579 where: short stacking energy: -42.612 Base-Backbone interact. energy: -0.405 local terms energy: -55.370494 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -9.261 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -100.367519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.367519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.367519 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -37.874 Base-Backbone interact. energy: 2.315 local terms energy: -54.240768 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -3.065 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: 177 Temperature: 1.300000 Total energy: -80.487533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.487533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.487533 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.180 local terms energy: -43.952159 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -86.375838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.375838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.375838 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -18.938 Base-Backbone interact. energy: -0.059 local terms energy: -57.142753 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -239.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.023373 (E_RNA) where: Base-Base interactions energy: -153.607 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.001 local terms energy: -85.415582 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -228.385021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.385021 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.112 local terms energy: -78.458044 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -232.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111288 (E_RNA) where: Base-Base interactions energy: -149.821 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.008 local terms energy: -82.282331 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -211.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659838 (E_RNA) where: Base-Base interactions energy: -137.624 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.005 local terms energy: -74.030630 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -7.683 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -227.820995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.820995 (E_RNA) where: Base-Base interactions energy: -156.124 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.038 local terms energy: -71.658688 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.716 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -216.363531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.363531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.363531 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.091 local terms energy: -79.849468 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -130.388808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.388808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.388808 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.187 local terms energy: -54.639035 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -5.562 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -89.070297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.070297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.070297 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.173 local terms energy: -45.492237 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -91.369442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.369442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.369442 (E_RNA) where: Base-Base interactions energy: -48.648 where: short stacking energy: -24.576 Base-Backbone interact. energy: -0.404 local terms energy: -42.317204 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: 1.530 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -88.800051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.800051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.800051 (E_RNA) where: Base-Base interactions energy: -40.564 where: short stacking energy: -35.269 Base-Backbone interact. energy: 1.411 local terms energy: -49.646666 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -6.745 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -237.563369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563369 (E_RNA) where: Base-Base interactions energy: -153.417 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.013 local terms energy: -84.133352 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -20.992 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: 179 Temperature: 0.950000 Total energy: -235.455231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455231 (E_RNA) where: Base-Base interactions energy: -153.098 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.002 local terms energy: -82.355029 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -21.043 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -219.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.548254 (E_RNA) where: Base-Base interactions energy: -144.231 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.097 local terms energy: -75.220068 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -228.251725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.251725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.251725 (E_RNA) where: Base-Base interactions energy: -151.681 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.001 local terms energy: -76.569448 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -213.007658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.007658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007658 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -63.024 Base-Backbone interact. energy: 0.135 local terms energy: -67.653230 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -12.352 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: 179 Temperature: 1.150000 Total energy: -159.181980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.181980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.181980 (E_RNA) where: Base-Base interactions energy: -94.490 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.180 local terms energy: -64.511991 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -145.204087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.204087 (E_RNA) where: Base-Base interactions energy: -87.374 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.107 local terms energy: -57.723642 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -11.147 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -81.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.569233 (E_RNA) where: Base-Base interactions energy: -30.405 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.412 local terms energy: -50.752709 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 0.319 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -80.400737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.400737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.400737 (E_RNA) where: Base-Base interactions energy: -30.608 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.099 local terms energy: -49.693305 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -81.150437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150437 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.246 local terms energy: -43.755504 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -234.547509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.547509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.547509 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.045 local terms energy: -83.316496 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -229.163493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.163493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.163493 (E_RNA) where: Base-Base interactions energy: -151.084 where: short stacking energy: -73.671 Base-Backbone interact. energy: -0.002 local terms energy: -78.077553 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -229.737080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.737080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.737080 (E_RNA) where: Base-Base interactions energy: -151.321 where: short stacking energy: -75.173 Base-Backbone interact. energy: 0.659 local terms energy: -79.075303 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -223.478289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.478289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.478289 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -66.414 Base-Backbone interact. energy: -0.935 local terms energy: -70.291908 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -18.137 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -222.491166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.491166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.491166 (E_RNA) where: Base-Base interactions energy: -144.342 where: short stacking energy: -68.543 Base-Backbone interact. energy: 0.162 local terms energy: -78.311983 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.086 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -166.212762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.212762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.212762 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.015 local terms energy: -69.582087 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -120.565435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.565435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.565435 (E_RNA) where: Base-Base interactions energy: -59.383 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.331 local terms energy: -60.851308 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -10.239 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -88.441274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.441274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.441274 (E_RNA) where: Base-Base interactions energy: -31.199 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.364 local terms energy: -56.878087 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -4.079 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -89.200866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.200866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.200866 (E_RNA) where: Base-Base interactions energy: -37.379 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.214 local terms energy: -51.607379 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -86.602038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.602038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.602038 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.002 local terms energy: -47.855891 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -234.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.804285 (E_RNA) where: Base-Base interactions energy: -149.624 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.022 local terms energy: -85.158408 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -14.923 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -230.713433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.713433 (E_RNA) where: Base-Base interactions energy: -145.593 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.003 local terms energy: -85.117197 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -221.340607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.340607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.340607 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -60.767 Base-Backbone interact. energy: 1.302 local terms energy: -77.574885 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -214.877253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.877253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.877253 (E_RNA) where: Base-Base interactions energy: -145.653 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.097 local terms energy: -69.127891 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.633 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -214.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.299710 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.052 local terms energy: -78.089044 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -155.900976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900976 (E_RNA) where: Base-Base interactions energy: -90.096 where: short stacking energy: -39.017 Base-Backbone interact. energy: -0.146 local terms energy: -65.658751 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -100.751139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.751139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.751139 (E_RNA) where: Base-Base interactions energy: -36.878 where: short stacking energy: -33.597 Base-Backbone interact. energy: 0.611 local terms energy: -64.483511 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -87.513530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.513530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.513530 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.081 local terms energy: -52.445160 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.281 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -92.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.349050 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.181 local terms energy: -52.499035 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -4.773 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -75.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.526567 (E_RNA) where: Base-Base interactions energy: -21.795 where: short stacking energy: -21.795 Base-Backbone interact. energy: -0.018 local terms energy: -53.713318 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -3.851 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -238.231283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.231283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.231283 (E_RNA) where: Base-Base interactions energy: -157.675 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.185 local terms energy: -80.371645 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -20.505 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -229.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.544572 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.033 local terms energy: -72.300613 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.394 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -218.309537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.309537 (E_RNA) where: Base-Base interactions energy: -136.305 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.167 local terms energy: -81.836712 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -226.024656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.024656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.024656 (E_RNA) where: Base-Base interactions energy: -147.200 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.002 local terms energy: -78.823242 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -20.814 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -213.749813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749813 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.030 local terms energy: -70.110106 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -161.589167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.589167 (E_RNA) where: Base-Base interactions energy: -93.015 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.626 local terms energy: -67.947829 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -14.390 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -99.197635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.197635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.197635 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -37.833 Base-Backbone interact. energy: -0.086 local terms energy: -61.278707 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -87.515519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.515519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.515519 (E_RNA) where: Base-Base interactions energy: -27.925 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.045 local terms energy: -59.545236 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -86.867715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.867715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.867715 (E_RNA) where: Base-Base interactions energy: -31.275 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.317 local terms energy: -55.276210 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -79.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.155887 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -39.889 Base-Backbone interact. energy: 3.290 local terms energy: -42.487021 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -4.971 flat angles P-C4'-P energy: -10.134 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -241.208917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.208917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208917 (E_RNA) where: Base-Base interactions energy: -157.163 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.004 local terms energy: -84.042520 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -13.960 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -233.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.404389 (E_RNA) where: Base-Base interactions energy: -151.229 where: short stacking energy: -81.770 Base-Backbone interact. energy: 0.566 local terms energy: -82.741384 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -211.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.425936 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -60.037 Base-Backbone interact. energy: -0.094 local terms energy: -74.228029 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -15.907 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -225.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.409720 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.007 local terms energy: -76.582970 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -212.464617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464617 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.047 local terms energy: -71.347784 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -162.591343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.591343 (E_RNA) where: Base-Base interactions energy: -95.914 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.029 local terms energy: -66.647965 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -96.871177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.871177 (E_RNA) where: Base-Base interactions energy: -39.967 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.056 local terms energy: -56.848657 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -9.771 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -116.162362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.162362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.162362 (E_RNA) where: Base-Base interactions energy: -63.029 where: short stacking energy: -33.945 Base-Backbone interact. energy: 0.142 local terms energy: -53.275168 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -91.330523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330523 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.217 local terms energy: -53.533155 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -6.390 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -85.654215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.654215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.654215 (E_RNA) where: Base-Base interactions energy: -32.772 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.131 local terms energy: -52.751167 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -238.764970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.764970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.764970 (E_RNA) where: Base-Base interactions energy: -158.116 where: short stacking energy: -75.352 Base-Backbone interact. energy: 0.464 local terms energy: -81.112564 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -23.269 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -235.895454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.895454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.895454 (E_RNA) where: Base-Base interactions energy: -160.847 where: short stacking energy: -77.981 Base-Backbone interact. energy: 0.049 local terms energy: -75.097599 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -230.885238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885238 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -72.743 Base-Backbone interact. energy: 1.786 local terms energy: -82.669416 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -204.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.638248 (E_RNA) where: Base-Base interactions energy: -132.776 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.152 local terms energy: -71.709783 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -11.366 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -222.172871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.172871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.172871 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.026 local terms energy: -78.031708 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -19.379 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -168.943967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.943967 (E_RNA) where: Base-Base interactions energy: -101.567 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.063 local terms energy: -67.314022 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -11.949 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -156.527666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.527666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.527666 (E_RNA) where: Base-Base interactions energy: -94.453 where: short stacking energy: -49.004 Base-Backbone interact. energy: -0.092 local terms energy: -61.981944 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -7.648 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -91.035034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.035034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.035034 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -21.847 Base-Backbone interact. energy: -1.118 local terms energy: -55.608386 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -5.022 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -84.333579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.333579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.333579 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.125 local terms energy: -52.111314 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -84.757562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.757562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.757562 (E_RNA) where: Base-Base interactions energy: -30.141 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.272 local terms energy: -54.344457 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -6.266 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -238.835499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.835499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.835499 (E_RNA) where: Base-Base interactions energy: -155.509 where: short stacking energy: -76.758 Base-Backbone interact. energy: -0.000 local terms energy: -83.325642 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -242.414514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414514 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.004 local terms energy: -88.087221 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -14.059 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -229.538565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.538565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.538565 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.360 local terms energy: -81.415359 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -222.339541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.339541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339541 (E_RNA) where: Base-Base interactions energy: -147.667 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.014 local terms energy: -74.659016 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.898 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -211.297394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.297394 (E_RNA) where: Base-Base interactions energy: -141.767 where: short stacking energy: -64.500 Base-Backbone interact. energy: -1.508 local terms energy: -68.022378 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -169.131485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.131485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.131485 (E_RNA) where: Base-Base interactions energy: -97.827 where: short stacking energy: -53.454 Base-Backbone interact. energy: -0.018 local terms energy: -71.285957 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.948 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -156.747555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.747555 (E_RNA) where: Base-Base interactions energy: -90.013 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.187 local terms energy: -66.547874 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -148.265016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.265016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.265016 (E_RNA) where: Base-Base interactions energy: -89.846 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.245 local terms energy: -58.174222 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -117.151771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.151771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.151771 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -32.297 Base-Backbone interact. energy: 1.575 local terms energy: -56.273577 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -95.674184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.674184 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.052 local terms energy: -56.654928 where: bonds (distance) C4'-P energy: -7.233 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -239.008229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.008229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.008229 (E_RNA) where: Base-Base interactions energy: -154.968 where: short stacking energy: -76.707 Base-Backbone interact. energy: -0.005 local terms energy: -84.035590 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -239.927047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.927047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.927047 (E_RNA) where: Base-Base interactions energy: -161.997 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.017 local terms energy: -77.913707 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -20.305 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -227.460595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.460595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.460595 (E_RNA) where: Base-Base interactions energy: -147.745 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.043 local terms energy: -79.673290 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -238.187963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.187963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.187963 (E_RNA) where: Base-Base interactions energy: -156.155 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.001 local terms energy: -82.032160 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -209.381334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.381334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.381334 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.198 local terms energy: -67.867898 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -163.668061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.668061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.668061 (E_RNA) where: Base-Base interactions energy: -106.298 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.049 local terms energy: -57.321732 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -184.586565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.586565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.586565 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.150 local terms energy: -61.702788 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -134.752369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.752369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.752369 (E_RNA) where: Base-Base interactions energy: -78.804 where: short stacking energy: -36.889 Base-Backbone interact. energy: -0.316 local terms energy: -55.632631 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -140.928361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.928361 (E_RNA) where: Base-Base interactions energy: -77.119 where: short stacking energy: -39.926 Base-Backbone interact. energy: -0.050 local terms energy: -63.758695 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -12.852 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -82.535045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.535045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.535045 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -13.534 Base-Backbone interact. energy: -0.252 local terms energy: -49.659532 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -240.208420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.208420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.208420 (E_RNA) where: Base-Base interactions energy: -152.669 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.015 local terms energy: -87.524157 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.814 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -231.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.300288 (E_RNA) where: Base-Base interactions energy: -151.663 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.012 local terms energy: -79.625552 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.236 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -230.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.838532 (E_RNA) where: Base-Base interactions energy: -148.078 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.167 local terms energy: -82.592905 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -10.689 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -222.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818947 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.060 local terms energy: -78.098182 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -212.000558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.000558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.000558 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.019 local terms energy: -74.306831 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -178.880490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.880490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.880490 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.117 local terms energy: -62.821352 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -148.262144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.262144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.262144 (E_RNA) where: Base-Base interactions energy: -86.292 where: short stacking energy: -40.962 Base-Backbone interact. energy: -0.165 local terms energy: -61.804967 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -135.772793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.772793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.772793 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.228 local terms energy: -67.049209 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -126.964650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.964650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.964650 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.100 local terms energy: -57.027761 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -86.337420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.337420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.337420 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -25.996 Base-Backbone interact. energy: 0.940 local terms energy: -49.010286 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -2.415 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: 188 Temperature: 0.900000 Total energy: -237.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.673352 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.005 local terms energy: -85.250310 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -234.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.168327 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.001 local terms energy: -82.419363 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -223.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.490181 (E_RNA) where: Base-Base interactions energy: -145.709 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.009 local terms energy: -77.771628 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -20.002 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: 188 Temperature: 1.050000 Total energy: -226.890580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.890580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.890580 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -66.446 Base-Backbone interact. energy: -0.015 local terms energy: -81.968179 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -216.228469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.228469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.228469 (E_RNA) where: Base-Base interactions energy: -141.620 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.076 local terms energy: -74.532064 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -181.001355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.001355 (E_RNA) where: Base-Base interactions energy: -123.249 where: short stacking energy: -43.639 Base-Backbone interact. energy: 0.804 local terms energy: -58.556180 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -136.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.806610 (E_RNA) where: Base-Base interactions energy: -80.029 where: short stacking energy: -43.092 Base-Backbone interact. energy: -0.022 local terms energy: -56.755271 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -5.102 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -130.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.669137 (E_RNA) where: Base-Base interactions energy: -75.124 where: short stacking energy: -32.603 Base-Backbone interact. energy: -0.074 local terms energy: -55.470855 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -109.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.722760 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -30.393 Base-Backbone interact. energy: 0.743 local terms energy: -44.981955 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -90.069608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.069608 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.136 local terms energy: -52.503880 where: bonds (distance) C4'-P energy: -6.629 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -8.258 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -232.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.203069 (E_RNA) where: Base-Base interactions energy: -146.249 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.010 local terms energy: -85.944193 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -222.617231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.617231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.617231 (E_RNA) where: Base-Base interactions energy: -146.725 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.072 local terms energy: -75.819993 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -229.463591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.463591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.463591 (E_RNA) where: Base-Base interactions energy: -150.897 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.003 local terms energy: -78.563628 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -220.819885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.819885 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.101 local terms energy: -73.804793 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -220.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.186792 (E_RNA) where: Base-Base interactions energy: -138.410 where: short stacking energy: -64.944 Base-Backbone interact. energy: 0.981 local terms energy: -82.758103 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.421 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -174.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.115632 (E_RNA) where: Base-Base interactions energy: -107.391 where: short stacking energy: -50.587 Base-Backbone interact. energy: -0.054 local terms energy: -66.670186 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -8.751 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -123.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.442504 (E_RNA) where: Base-Base interactions energy: -70.851 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.207 local terms energy: -52.384677 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -3.312 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -128.662804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662804 (E_RNA) where: Base-Base interactions energy: -67.491 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.086 local terms energy: -61.086164 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -7.713 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -98.194533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.194533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194533 (E_RNA) where: Base-Base interactions energy: -46.691 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.103 local terms energy: -51.401036 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -84.626732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.626732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.626732 (E_RNA) where: Base-Base interactions energy: -25.327 where: short stacking energy: -25.327 Base-Backbone interact. energy: -0.400 local terms energy: -58.899684 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -10.915 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -231.067474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.067474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.067474 (E_RNA) where: Base-Base interactions energy: -154.221 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.037 local terms energy: -76.808870 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -225.080219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.080219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.080219 (E_RNA) where: Base-Base interactions energy: -148.127 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.028 local terms energy: -76.925138 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -224.673478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.673478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.673478 (E_RNA) where: Base-Base interactions energy: -146.916 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.009 local terms energy: -77.748647 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -22.771 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -220.891306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.891306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.891306 (E_RNA) where: Base-Base interactions energy: -140.947 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.001 local terms energy: -79.943625 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -221.241285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.241285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.241285 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.029 local terms energy: -78.017906 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -174.051232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051232 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.282 local terms energy: -56.276376 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -142.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102962 (E_RNA) where: Base-Base interactions energy: -79.669 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.263 local terms energy: -62.170955 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -141.634261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634261 (E_RNA) where: Base-Base interactions energy: -85.510 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.085 local terms energy: -56.039208 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -93.011880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.011880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.011880 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -26.425 Base-Backbone interact. energy: 1.494 local terms energy: -57.804499 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -93.479107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.479107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479107 (E_RNA) where: Base-Base interactions energy: -33.857 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.114 local terms energy: -59.508243 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.681 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -234.313426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.313426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.313426 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.082 local terms energy: -76.767181 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -232.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.470885 (E_RNA) where: Base-Base interactions energy: -157.083 where: short stacking energy: -74.747 Base-Backbone interact. energy: 0.097 local terms energy: -75.483907 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -229.071763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.071763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071763 (E_RNA) where: Base-Base interactions energy: -148.939 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.030 local terms energy: -80.103081 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.784 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -226.852585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852585 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.047 local terms energy: -81.687776 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -225.566377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.566377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.566377 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -69.614 Base-Backbone interact. energy: -0.003 local terms energy: -74.898844 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -162.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.537702 (E_RNA) where: Base-Base interactions energy: -91.104 where: short stacking energy: -45.726 Base-Backbone interact. energy: -0.183 local terms energy: -71.251064 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -153.905504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.905504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.905504 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.147 local terms energy: -62.380903 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -92.147641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.147641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.147641 (E_RNA) where: Base-Base interactions energy: -34.825 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.180 local terms energy: -57.141741 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -123.351150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.351150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.351150 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.695 local terms energy: -55.866036 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -9.741 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -75.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.499094 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.538 local terms energy: -43.166679 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: 0.573 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -238.997785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997785 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.004 local terms energy: -84.649295 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -225.085801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.085801 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.027 local terms energy: -79.831462 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -232.330954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.330954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.330954 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -72.613 Base-Backbone interact. energy: 0.035 local terms energy: -79.955408 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -230.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311783 (E_RNA) where: Base-Base interactions energy: -147.385 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.008 local terms energy: -82.918785 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -12.251 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -219.281832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.281832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.281832 (E_RNA) where: Base-Base interactions energy: -146.202 where: short stacking energy: -72.414 Base-Backbone interact. energy: 0.271 local terms energy: -73.350278 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -169.804263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.804263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.804263 (E_RNA) where: Base-Base interactions energy: -103.614 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.002 local terms energy: -66.188045 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -177.486838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.486838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.486838 (E_RNA) where: Base-Base interactions energy: -121.177 where: short stacking energy: -53.279 Base-Backbone interact. energy: -0.011 local terms energy: -56.298648 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -14.003 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: 192 Temperature: 1.250000 Total energy: -99.605391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605391 (E_RNA) where: Base-Base interactions energy: -47.060 where: short stacking energy: -34.642 Base-Backbone interact. energy: 1.344 local terms energy: -53.890126 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -111.822508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.822508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.822508 (E_RNA) where: Base-Base interactions energy: -63.210 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.667 local terms energy: -47.945558 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -3.520 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -81.010473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.010473 (E_RNA) where: Base-Base interactions energy: -23.595 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.465 local terms energy: -56.950303 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -240.979769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.979769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.979769 (E_RNA) where: Base-Base interactions energy: -155.734 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.090 local terms energy: -85.155893 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -227.736263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.736263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736263 (E_RNA) where: Base-Base interactions energy: -152.134 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.123 local terms energy: -75.478981 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -239.866929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.866929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.866929 (E_RNA) where: Base-Base interactions energy: -158.480 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.009 local terms energy: -81.378205 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -21.346 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -222.359153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359153 (E_RNA) where: Base-Base interactions energy: -145.648 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.226 local terms energy: -76.484867 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -221.194196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.194196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.194196 (E_RNA) where: Base-Base interactions energy: -145.031 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.030 local terms energy: -76.133036 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -18.570 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -171.109768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.109768 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.123 local terms energy: -62.231043 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -11.257 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -153.471299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.471299 (E_RNA) where: Base-Base interactions energy: -92.485 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.043 local terms energy: -60.943466 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -120.367261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.367261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.367261 (E_RNA) where: Base-Base interactions energy: -63.469 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.067 local terms energy: -56.830727 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -118.475092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.475092 (E_RNA) where: Base-Base interactions energy: -62.722 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.144 local terms energy: -55.608409 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -0.135 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -91.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.050254 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.123 local terms energy: -54.830739 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -6.754 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -237.571396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571396 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.030 local terms energy: -82.741967 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -230.249983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.249983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.249983 (E_RNA) where: Base-Base interactions energy: -153.288 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.147 local terms energy: -76.815199 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -230.472041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.472041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472041 (E_RNA) where: Base-Base interactions energy: -152.358 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.005 local terms energy: -78.109737 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -226.981536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.981536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.981536 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.028 local terms energy: -78.373014 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -8.742 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -176.174751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.174751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.174751 (E_RNA) where: Base-Base interactions energy: -109.747 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.147 local terms energy: -66.281041 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -214.382237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.382237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.382237 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.709 local terms energy: -68.127721 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -126.021824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.021824 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.307 local terms energy: -59.889575 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -141.495548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.495548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.495548 (E_RNA) where: Base-Base interactions energy: -83.479 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.337 local terms energy: -57.679267 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -6.679 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -84.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.724279 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.287 local terms energy: -58.421228 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -2.497 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -99.799158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.799158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.799158 (E_RNA) where: Base-Base interactions energy: -55.715 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.018 local terms energy: -44.065481 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -1.676 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: 195 Temperature: 0.900000 Total energy: -238.886697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.886697 (E_RNA) where: Base-Base interactions energy: -157.908 where: short stacking energy: -77.907 Base-Backbone interact. energy: -0.000 local terms energy: -80.977843 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -228.776411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.776411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.776411 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.014 local terms energy: -75.163844 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -7.624 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -216.596854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596854 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.030 local terms energy: -74.568015 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -228.668138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668138 (E_RNA) where: Base-Base interactions energy: -152.832 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.069 local terms energy: -75.767136 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -169.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.174114 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.210 local terms energy: -63.658023 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -13.213 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -211.913453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.913453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.913453 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.323 local terms energy: -68.834814 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.192 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -135.096846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.096846 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -45.480 Base-Backbone interact. energy: -0.247 local terms energy: -63.066144 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -157.126040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126040 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -46.468 Base-Backbone interact. energy: -0.053 local terms energy: -62.686170 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -4.870 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -83.765330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.765330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.765330 (E_RNA) where: Base-Base interactions energy: -33.089 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.295 local terms energy: -50.381835 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -10.954 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -84.230477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.230477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.230477 (E_RNA) where: Base-Base interactions energy: -38.310 where: short stacking energy: -17.342 Base-Backbone interact. energy: -0.384 local terms energy: -45.536198 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: 1.866 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -240.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.198272 (E_RNA) where: Base-Base interactions energy: -156.152 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.001 local terms energy: -84.044942 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.008 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -234.059170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.059170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.059170 (E_RNA) where: Base-Base interactions energy: -151.533 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.004 local terms energy: -82.522073 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -231.214390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.214390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214390 (E_RNA) where: Base-Base interactions energy: -141.825 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.004 local terms energy: -89.385927 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -23.645 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -220.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.323871 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.009 local terms energy: -83.415143 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -225.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.072943 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.015 local terms energy: -78.872085 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.842 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -127.748678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.748678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.748678 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -40.651 Base-Backbone interact. energy: -0.396 local terms energy: -55.662014 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -7.862 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -162.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.491177 (E_RNA) where: Base-Base interactions energy: -96.357 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.015 local terms energy: -66.119455 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -131.838988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.838988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838988 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.426 local terms energy: -58.866426 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -89.836738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.836738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.836738 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.190 local terms energy: -49.551704 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -3.793 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -75.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.987084 (E_RNA) where: Base-Base interactions energy: -24.442 where: short stacking energy: -21.899 Base-Backbone interact. energy: -0.130 local terms energy: -51.415081 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -2.605 tors. eta vs tors. theta energy: -3.697 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -238.157738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.157738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.157738 (E_RNA) where: Base-Base interactions energy: -154.664 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.004 local terms energy: -83.490536 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -24.935 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -239.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.075666 (E_RNA) where: Base-Base interactions energy: -160.593 where: short stacking energy: -81.296 Base-Backbone interact. energy: -0.002 local terms energy: -78.481491 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -227.238598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.238598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.238598 (E_RNA) where: Base-Base interactions energy: -151.753 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.416 local terms energy: -75.070281 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.441 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -222.012047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.012047 (E_RNA) where: Base-Base interactions energy: -148.587 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.020 local terms energy: -73.405506 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.254 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -220.609788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.609788 (E_RNA) where: Base-Base interactions energy: -144.848 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.089 local terms energy: -75.672370 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -20.584 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -221.461099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.461099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.461099 (E_RNA) where: Base-Base interactions energy: -148.102 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.002 local terms energy: -73.357597 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -149.962264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.962264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962264 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.219 local terms energy: -61.834871 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -91.314988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.314988 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -32.970 Base-Backbone interact. energy: -0.561 local terms energy: -56.098835 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -8.448 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -112.578105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.578105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.578105 (E_RNA) where: Base-Base interactions energy: -60.205 where: short stacking energy: -24.919 Base-Backbone interact. energy: -0.107 local terms energy: -52.265946 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -85.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.232819 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.004 local terms energy: -56.378038 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -7.909 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -247.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.465917 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -80.530 Base-Backbone interact. energy: 0.240 local terms energy: -82.645201 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -230.352116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.352116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.352116 (E_RNA) where: Base-Base interactions energy: -147.854 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.023 local terms energy: -82.475245 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -231.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.947064 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.014 local terms energy: -80.023360 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -23.044 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -225.615932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.615932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.615932 (E_RNA) where: Base-Base interactions energy: -150.262 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.047 local terms energy: -75.306704 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -224.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764580 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -67.388 Base-Backbone interact. energy: -0.001 local terms energy: -75.615053 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -216.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.547996 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.000 local terms energy: -75.368268 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -158.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.589833 (E_RNA) where: Base-Base interactions energy: -103.613 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.006 local terms energy: -54.970423 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -105.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638277 (E_RNA) where: Base-Base interactions energy: -40.186 where: short stacking energy: -37.098 Base-Backbone interact. energy: -0.014 local terms energy: -65.439085 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -11.065 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -118.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.623079 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -34.907 Base-Backbone interact. energy: -0.090 local terms energy: -51.374547 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -75.825217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.825217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.825217 (E_RNA) where: Base-Base interactions energy: -23.307 where: short stacking energy: -20.206 Base-Backbone interact. energy: -0.176 local terms energy: -52.342291 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -6.275 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -238.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.937018 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -73.097 Base-Backbone interact. energy: -0.476 local terms energy: -81.841855 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -232.845029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.845029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.845029 (E_RNA) where: Base-Base interactions energy: -149.197 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.001 local terms energy: -83.646725 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -227.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.398778 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -74.215 Base-Backbone interact. energy: 0.627 local terms energy: -78.269122 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -233.544968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544968 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -71.540 Base-Backbone interact. energy: 1.132 local terms energy: -83.077231 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -225.008087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.008087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.008087 (E_RNA) where: Base-Base interactions energy: -148.212 where: short stacking energy: -69.298 Base-Backbone interact. energy: 0.040 local terms energy: -76.836119 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -177.350410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.350410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.350410 (E_RNA) where: Base-Base interactions energy: -110.769 where: short stacking energy: -45.055 Base-Backbone interact. energy: 0.188 local terms energy: -66.769317 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -163.979541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.979541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.979541 (E_RNA) where: Base-Base interactions energy: -97.447 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.034 local terms energy: -66.498689 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -11.420 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -116.644133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.644133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.644133 (E_RNA) where: Base-Base interactions energy: -68.392 where: short stacking energy: -37.821 Base-Backbone interact. energy: 0.280 local terms energy: -48.532520 where: bonds (distance) C4'-P energy: -5.046 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -79.482766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.482766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.482766 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -28.476 Base-Backbone interact. energy: 2.662 local terms energy: -53.669045 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -117.511845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.511845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.511845 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -27.238 Base-Backbone interact. energy: 0.365 local terms energy: -50.970503 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -242.360784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.360784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.360784 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.002 local terms energy: -84.777055 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -240.813345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.813345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.813345 (E_RNA) where: Base-Base interactions energy: -160.356 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.001 local terms energy: -80.456402 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -13.103 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -227.966735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.966735 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.011 local terms energy: -74.725626 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -218.556002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.556002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.556002 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.804 local terms energy: -77.931809 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -20.020 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -215.191821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.191821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.191821 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.120 local terms energy: -73.550957 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -200.277252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.277252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.277252 (E_RNA) where: Base-Base interactions energy: -132.655 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.331 local terms energy: -67.290704 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.191 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -208.380043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.380043 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.029 local terms energy: -74.912457 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -111.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.424139 (E_RNA) where: Base-Base interactions energy: -59.656 where: short stacking energy: -33.463 Base-Backbone interact. energy: 0.872 local terms energy: -52.640261 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -5.769 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -84.798210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.798210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.798210 (E_RNA) where: Base-Base interactions energy: -27.662 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.107 local terms energy: -57.028802 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -82.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.517497 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -30.327 Base-Backbone interact. energy: 1.276 local terms energy: -53.160559 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -1.209 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -240.092461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.092461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.092461 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.099 local terms energy: -79.366183 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -231.321350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.321350 (E_RNA) where: Base-Base interactions energy: -150.905 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.006 local terms energy: -80.410284 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -231.121241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.121241 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.075 local terms energy: -83.801456 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -18.556 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -221.788813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.788813 (E_RNA) where: Base-Base interactions energy: -146.307 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.003 local terms energy: -75.478929 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -216.887767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.887767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.887767 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.155 local terms energy: -79.589790 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -212.450759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.450759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.450759 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.006 local terms energy: -74.498966 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -181.911504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.911504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.911504 (E_RNA) where: Base-Base interactions energy: -119.563 where: short stacking energy: -49.017 Base-Backbone interact. energy: -0.365 local terms energy: -61.983933 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -11.361 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -97.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307742 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.015 local terms energy: -63.517282 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -107.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.311036 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.324 local terms energy: -51.938523 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -2.712 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -86.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.199753 (E_RNA) where: Base-Base interactions energy: -31.205 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.037 local terms energy: -54.957346 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -236.538158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.538158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.538158 (E_RNA) where: Base-Base interactions energy: -150.045 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.008 local terms energy: -86.486052 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -21.696 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: 202 Temperature: 0.950000 Total energy: -236.919157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.919157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.919157 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -77.366 Base-Backbone interact. energy: -0.122 local terms energy: -86.279346 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -227.594781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.594781 (E_RNA) where: Base-Base interactions energy: -148.550 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.086 local terms energy: -78.959190 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -229.105327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.105327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.105327 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.007 local terms energy: -80.140480 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -220.548356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.548356 (E_RNA) where: Base-Base interactions energy: -143.972 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.066 local terms energy: -76.509973 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -218.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.952183 (E_RNA) where: Base-Base interactions energy: -137.120 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.016 local terms energy: -81.815407 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.479 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: 202 Temperature: 1.200000 Total energy: -143.966906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.966906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.966906 (E_RNA) where: Base-Base interactions energy: -83.901 where: short stacking energy: -38.980 Base-Backbone interact. energy: -0.196 local terms energy: -59.870680 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -78.707631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.707631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.707631 (E_RNA) where: Base-Base interactions energy: -24.544 where: short stacking energy: -15.559 Base-Backbone interact. energy: -1.108 local terms energy: -53.055595 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -89.896129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896129 (E_RNA) where: Base-Base interactions energy: -40.358 where: short stacking energy: -23.424 Base-Backbone interact. energy: -0.292 local terms energy: -49.245707 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -79.051259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.051259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.051259 (E_RNA) where: Base-Base interactions energy: -28.917 where: short stacking energy: -29.620 Base-Backbone interact. energy: 0.097 local terms energy: -50.231478 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -236.033070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.033070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.033070 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.015 local terms energy: -82.306947 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -21.646 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -230.310545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.310545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.310545 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.007 local terms energy: -79.825915 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -231.413870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.413870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.413870 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -76.631 Base-Backbone interact. energy: 0.740 local terms energy: -83.619407 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -21.588 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -222.480494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480494 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -70.677 Base-Backbone interact. energy: 0.014 local terms energy: -69.896574 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -7.411 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -226.109489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.109489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.109489 (E_RNA) where: Base-Base interactions energy: -148.477 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.101 local terms energy: -77.532390 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -22.387 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: 203 Temperature: 1.150000 Total energy: -218.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080768 (E_RNA) where: Base-Base interactions energy: -140.947 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.817 local terms energy: -76.315955 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -151.703605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.703605 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -45.300 Base-Backbone interact. energy: -0.222 local terms energy: -68.844592 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.566 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -94.596931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.596931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.596931 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -35.350 Base-Backbone interact. energy: 0.303 local terms energy: -59.549512 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -3.884 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -90.722262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.722262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.722262 (E_RNA) where: Base-Base interactions energy: -33.869 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.008 local terms energy: -56.846097 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -82.713715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.713715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.713715 (E_RNA) where: Base-Base interactions energy: -21.464 where: short stacking energy: -21.464 Base-Backbone interact. energy: -0.162 local terms energy: -61.087814 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -237.250775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.250775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.250775 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.002 local terms energy: -80.227628 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -228.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.680406 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.016 local terms energy: -79.199413 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -229.784320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.784320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.784320 (E_RNA) where: Base-Base interactions energy: -159.567 where: short stacking energy: -66.456 Base-Backbone interact. energy: 0.920 local terms energy: -71.136506 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -19.657 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -225.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679235 (E_RNA) where: Base-Base interactions energy: -143.144 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.063 local terms energy: -82.471646 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -20.616 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -231.066779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.066779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.066779 (E_RNA) where: Base-Base interactions energy: -154.470 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.013 local terms energy: -76.583617 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -212.856236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.856236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.856236 (E_RNA) where: Base-Base interactions energy: -139.043 where: short stacking energy: -65.533 Base-Backbone interact. energy: 0.926 local terms energy: -74.739270 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -154.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070858 (E_RNA) where: Base-Base interactions energy: -94.970 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.667 local terms energy: -58.433845 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -87.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.593740 (E_RNA) where: Base-Base interactions energy: -35.601 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.027 local terms energy: -51.965605 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -1.283 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -87.217272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.217272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.217272 (E_RNA) where: Base-Base interactions energy: -27.222 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.059 local terms energy: -59.936135 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -70.273197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.273197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.273197 (E_RNA) where: Base-Base interactions energy: -25.730 where: short stacking energy: -21.700 Base-Backbone interact. energy: -0.353 local terms energy: -44.190350 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -1.745 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -238.855890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.855890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855890 (E_RNA) where: Base-Base interactions energy: -154.417 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.031 local terms energy: -84.408407 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -237.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.725162 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.013 local terms energy: -83.163122 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -234.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.570347 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -73.162 Base-Backbone interact. energy: 1.388 local terms energy: -82.663913 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -231.450863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.450863 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.098 local terms energy: -78.092791 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -23.433 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -232.989141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.989141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.989141 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.006 local terms energy: -79.873084 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.014 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -165.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.689860 (E_RNA) where: Base-Base interactions energy: -91.071 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.659 local terms energy: -73.959446 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.764 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: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -215.375426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375426 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.001 local terms energy: -80.444260 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -24.767 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -89.764498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.764498 (E_RNA) where: Base-Base interactions energy: -33.325 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.034 local terms energy: -56.405878 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -76.821045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.821045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.821045 (E_RNA) where: Base-Base interactions energy: -21.888 where: short stacking energy: -20.073 Base-Backbone interact. energy: -0.078 local terms energy: -54.855013 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -94.176579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.176579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.176579 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.033 local terms energy: -60.262175 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -237.017588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.017588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.017588 (E_RNA) where: Base-Base interactions energy: -151.994 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.014 local terms energy: -85.009523 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -231.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.789706 (E_RNA) where: Base-Base interactions energy: -156.496 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.007 local terms energy: -75.286961 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -223.129541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.129541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.129541 (E_RNA) where: Base-Base interactions energy: -149.196 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.006 local terms energy: -73.927823 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -221.389918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.389918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389918 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -68.205 Base-Backbone interact. energy: 0.467 local terms energy: -79.795101 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -213.094838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094838 (E_RNA) where: Base-Base interactions energy: -142.161 where: short stacking energy: -69.387 Base-Backbone interact. energy: -0.008 local terms energy: -70.925748 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -158.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.194402 (E_RNA) where: Base-Base interactions energy: -96.915 where: short stacking energy: -44.561 Base-Backbone interact. energy: 0.743 local terms energy: -62.022343 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -212.346003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.346003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346003 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -66.947 Base-Backbone interact. energy: -0.054 local terms energy: -73.765172 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.014 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -88.805972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805972 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.007 local terms energy: -48.113065 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -7.955 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -93.262499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.262499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.262499 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -37.171 Base-Backbone interact. energy: -0.110 local terms energy: -55.704258 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -6.488 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -78.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.053363 (E_RNA) where: Base-Base interactions energy: -25.487 where: short stacking energy: -21.425 Base-Backbone interact. energy: -0.174 local terms energy: -52.392488 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -230.380054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380054 (E_RNA) where: Base-Base interactions energy: -144.409 where: short stacking energy: -74.826 Base-Backbone interact. energy: -0.295 local terms energy: -85.675995 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -238.932807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.932807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.932807 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.000 local terms energy: -78.767603 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -221.180487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180487 (E_RNA) where: Base-Base interactions energy: -142.477 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.028 local terms energy: -78.675769 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -222.278890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.278890 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.006 local terms energy: -72.864853 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -228.055761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.055761 (E_RNA) where: Base-Base interactions energy: -148.079 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.032 local terms energy: -79.944560 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -166.638764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.638764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.638764 (E_RNA) where: Base-Base interactions energy: -104.943 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.110 local terms energy: -61.586356 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -155.117043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.117043 (E_RNA) where: Base-Base interactions energy: -93.530 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.053 local terms energy: -61.533571 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -99.178900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.178900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.178900 (E_RNA) where: Base-Base interactions energy: -40.751 where: short stacking energy: -34.244 Base-Backbone interact. energy: -0.059 local terms energy: -58.368706 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -8.706 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -7.061 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -82.112689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.112689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.112689 (E_RNA) where: Base-Base interactions energy: -28.460 where: short stacking energy: -18.458 Base-Backbone interact. energy: -0.241 local terms energy: -53.411520 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -0.341 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -76.998269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.998269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.998269 (E_RNA) where: Base-Base interactions energy: -33.274 where: short stacking energy: -11.748 Base-Backbone interact. energy: -0.134 local terms energy: -43.590014 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -236.083704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083704 (E_RNA) where: Base-Base interactions energy: -153.254 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.013 local terms energy: -82.816080 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -235.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.109682 (E_RNA) where: Base-Base interactions energy: -161.285 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.072 local terms energy: -73.752452 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -21.975 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -230.796271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.796271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.796271 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.303 local terms energy: -77.853849 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -21.763 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -234.755288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.755288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.755288 (E_RNA) where: Base-Base interactions energy: -151.099 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.000 local terms energy: -83.655570 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -214.302427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.302427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.302427 (E_RNA) where: Base-Base interactions energy: -143.019 where: short stacking energy: -63.366 Base-Backbone interact. energy: 0.283 local terms energy: -71.566389 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -161.207066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.207066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.207066 (E_RNA) where: Base-Base interactions energy: -102.640 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.006 local terms energy: -58.560766 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -12.956 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -158.878951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.878951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.878951 (E_RNA) where: Base-Base interactions energy: -92.579 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.015 local terms energy: -66.284812 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -5.552 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -95.171865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171865 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.083 local terms energy: -55.274217 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -92.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.054515 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -28.389 Base-Backbone interact. energy: -0.142 local terms energy: -63.342610 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -85.137111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.137111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.137111 (E_RNA) where: Base-Base interactions energy: -31.010 where: short stacking energy: -19.603 Base-Backbone interact. energy: 1.732 local terms energy: -55.858911 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -0.980 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -231.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.521719 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.068 local terms energy: -79.247767 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -238.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603223 (E_RNA) where: Base-Base interactions energy: -157.223 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.025 local terms energy: -81.354572 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -229.076989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.076989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.076989 (E_RNA) where: Base-Base interactions energy: -151.621 where: short stacking energy: -73.232 Base-Backbone interact. energy: 1.077 local terms energy: -78.533080 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -19.613 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -226.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464210 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -70.160 Base-Backbone interact. energy: 0.559 local terms energy: -76.178570 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -20.455 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -218.537657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.537657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.537657 (E_RNA) where: Base-Base interactions energy: -142.834 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.020 local terms energy: -75.683126 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -191.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.924339 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -54.954 Base-Backbone interact. energy: -0.027 local terms energy: -68.101735 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -16.721 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: 209 Temperature: 1.200000 Total energy: -141.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.707022 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.121 local terms energy: -64.590430 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -7.728 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -100.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.232762 (E_RNA) where: Base-Base interactions energy: -42.138 where: short stacking energy: -42.074 Base-Backbone interact. energy: -1.319 local terms energy: -56.776105 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -76.339105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.339105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.339105 (E_RNA) where: Base-Base interactions energy: -23.158 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.110 local terms energy: -53.070457 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -0.123 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -103.864872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.864872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.864872 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.077 local terms energy: -60.556359 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -230.856946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.856946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.856946 (E_RNA) where: Base-Base interactions energy: -152.843 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.005 local terms energy: -78.008676 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -240.395024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.395024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.395024 (E_RNA) where: Base-Base interactions energy: -159.295 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.185 local terms energy: -80.915758 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -229.497078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.497078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.497078 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.078 local terms energy: -81.897477 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -230.985128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.985128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.985128 (E_RNA) where: Base-Base interactions energy: -155.713 where: short stacking energy: -73.857 Base-Backbone interact. energy: 0.930 local terms energy: -76.202568 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -192.722913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.722913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.722913 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -64.256 Base-Backbone interact. energy: -0.059 local terms energy: -58.333282 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -222.559153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.559153 (E_RNA) where: Base-Base interactions energy: -152.223 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.001 local terms energy: -70.334376 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -131.343328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.343328 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -41.548 Base-Backbone interact. energy: -0.209 local terms energy: -54.351194 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -98.200846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.200846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200846 (E_RNA) where: Base-Base interactions energy: -46.948 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.173 local terms energy: -51.079846 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -105.253161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.253161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253161 (E_RNA) where: Base-Base interactions energy: -55.660 where: short stacking energy: -29.420 Base-Backbone interact. energy: 0.393 local terms energy: -49.986371 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -81.766378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766378 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.430 local terms energy: -49.404614 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -236.982287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982287 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.002 local terms energy: -80.833760 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -23.392 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -236.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.147530 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.006 local terms energy: -78.800802 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.077 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -225.480611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.480611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.480611 (E_RNA) where: Base-Base interactions energy: -145.352 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.089 local terms energy: -80.040126 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -229.219393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.219393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219393 (E_RNA) where: Base-Base interactions energy: -150.461 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.053 local terms energy: -78.705322 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -21.490 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -183.408077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.408077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408077 (E_RNA) where: Base-Base interactions energy: -122.163 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.080 local terms energy: -61.164554 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -2.867 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -217.856718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.856718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.856718 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.002 local terms energy: -76.494609 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -149.670193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.670193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.670193 (E_RNA) where: Base-Base interactions energy: -86.672 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.161 local terms energy: -62.837135 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.864 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -114.212918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.212918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.212918 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.414 local terms energy: -54.494957 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -5.536 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -82.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.160152 (E_RNA) where: Base-Base interactions energy: -23.726 where: short stacking energy: -20.185 Base-Backbone interact. energy: -0.133 local terms energy: -58.300952 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 0.089 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -85.874556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.874556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.874556 (E_RNA) where: Base-Base interactions energy: -31.166 where: short stacking energy: -19.958 Base-Backbone interact. energy: -0.623 local terms energy: -54.085433 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -243.580748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.580748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.580748 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.008 local terms energy: -83.332052 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -236.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649731 (E_RNA) where: Base-Base interactions energy: -159.653 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.002 local terms energy: -76.994427 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -227.957294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.957294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.957294 (E_RNA) where: Base-Base interactions energy: -146.146 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.056 local terms energy: -81.755350 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -225.118626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.118626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118626 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.020 local terms energy: -74.803503 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -222.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.886664 (E_RNA) where: Base-Base interactions energy: -147.135 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.650 local terms energy: -75.101615 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.532 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -168.607640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.607640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.607640 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.995 local terms energy: -70.714676 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -164.061313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.061313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.061313 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -50.554 Base-Backbone interact. energy: -0.046 local terms energy: -70.787345 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -13.699 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -85.342096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.342096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.342096 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -30.349 Base-Backbone interact. energy: -0.099 local terms energy: -52.422027 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -142.941510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.941510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.941510 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -42.873 Base-Backbone interact. energy: 0.228 local terms energy: -61.014039 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -80.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.626571 (E_RNA) where: Base-Base interactions energy: -29.540 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.332 local terms energy: -50.754518 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -244.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169520 (E_RNA) where: Base-Base interactions energy: -163.368 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.014 local terms energy: -80.787877 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -232.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.816904 (E_RNA) where: Base-Base interactions energy: -158.771 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.006 local terms energy: -74.039937 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -229.238944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238944 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -72.057 Base-Backbone interact. energy: -0.098 local terms energy: -75.777119 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -233.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.658085 (E_RNA) where: Base-Base interactions energy: -150.174 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.050 local terms energy: -83.434104 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -21.383 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -224.224981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.224981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.224981 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.019 local terms energy: -66.742752 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -169.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969741 (E_RNA) where: Base-Base interactions energy: -106.772 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.080 local terms energy: -63.117742 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -164.696331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.696331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.696331 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -50.111 Base-Backbone interact. energy: -1.083 local terms energy: -62.093329 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -6.671 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -166.986755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.986755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.986755 (E_RNA) where: Base-Base interactions energy: -103.027 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.004 local terms energy: -63.956037 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -81.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836633 (E_RNA) where: Base-Base interactions energy: -35.527 where: short stacking energy: -29.503 Base-Backbone interact. energy: 1.673 local terms energy: -47.982796 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -74.701509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.701509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.701509 (E_RNA) where: Base-Base interactions energy: -20.467 where: short stacking energy: -20.467 Base-Backbone interact. energy: -0.093 local terms energy: -54.141640 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -1.265 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -238.780539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.780539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.780539 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.014 local terms energy: -75.559301 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -234.016814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.016814 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.002 local terms energy: -83.447350 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -20.882 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -230.367512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367512 (E_RNA) where: Base-Base interactions energy: -154.334 where: short stacking energy: -76.511 Base-Backbone interact. energy: -0.032 local terms energy: -76.000965 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -225.809311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.809311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.809311 (E_RNA) where: Base-Base interactions energy: -154.464 where: short stacking energy: -73.183 Base-Backbone interact. energy: -1.034 local terms energy: -70.311538 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -217.029328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.029328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.029328 (E_RNA) where: Base-Base interactions energy: -147.860 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.016 local terms energy: -69.153217 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -168.959692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.959692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.959692 (E_RNA) where: Base-Base interactions energy: -95.249 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.358 local terms energy: -73.352767 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -206.144137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144137 (E_RNA) where: Base-Base interactions energy: -138.593 where: short stacking energy: -62.245 Base-Backbone interact. energy: 0.628 local terms energy: -68.178625 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -142.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544598 (E_RNA) where: Base-Base interactions energy: -86.589 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.107 local terms energy: -55.847998 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -11.051 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -83.222276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.222276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.222276 (E_RNA) where: Base-Base interactions energy: -37.786 where: short stacking energy: -17.775 Base-Backbone interact. energy: -0.105 local terms energy: -45.332219 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -6.157 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -98.688121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688121 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.199 local terms energy: -48.619784 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -7.394 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -241.129614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129614 (E_RNA) where: Base-Base interactions energy: -157.661 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.008 local terms energy: -83.460651 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -239.141704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.141704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141704 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.004 local terms energy: -82.786329 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.773 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -230.046389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.046389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.046389 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.021 local terms energy: -80.619794 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.734 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: 215 Temperature: 1.050000 Total energy: -229.771524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.771524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.771524 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.070 local terms energy: -80.103353 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -223.634394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.634394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.634394 (E_RNA) where: Base-Base interactions energy: -145.007 where: short stacking energy: -68.898 Base-Backbone interact. energy: -0.074 local terms energy: -78.553171 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -215.381282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381282 (E_RNA) where: Base-Base interactions energy: -145.115 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.003 local terms energy: -70.263578 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -153.019683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.019683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.019683 (E_RNA) where: Base-Base interactions energy: -93.461 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.170 local terms energy: -59.388622 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -11.977 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -156.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.778735 (E_RNA) where: Base-Base interactions energy: -92.792 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.163 local terms energy: -63.824133 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -85.446352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.446352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.446352 (E_RNA) where: Base-Base interactions energy: -32.877 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.191 local terms energy: -52.378472 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.479 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -74.852713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.852713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.852713 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.086 local terms energy: -48.976579 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -3.767 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -239.572369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.572369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.572369 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.328 local terms energy: -80.040255 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -232.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.004702 (E_RNA) where: Base-Base interactions energy: -153.301 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.001 local terms energy: -78.702705 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -230.451193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.451193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.451193 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -71.134 Base-Backbone interact. energy: -0.033 local terms energy: -81.540164 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -223.465631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.465631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.465631 (E_RNA) where: Base-Base interactions energy: -147.750 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.000 local terms energy: -75.715584 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.802 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -211.687715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.687715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.687715 (E_RNA) where: Base-Base interactions energy: -131.987 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.003 local terms energy: -79.696759 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -213.766738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.766738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.766738 (E_RNA) where: Base-Base interactions energy: -135.299 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.388 local terms energy: -78.080401 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -23.115 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -152.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.094042 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.054 local terms energy: -56.948940 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -10.277 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -164.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.406841 (E_RNA) where: Base-Base interactions energy: -97.228 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.108 local terms energy: -67.070600 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -12.234 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -78.661502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.661502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.661502 (E_RNA) where: Base-Base interactions energy: -26.807 where: short stacking energy: -24.071 Base-Backbone interact. energy: -0.135 local terms energy: -51.719258 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -83.125458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.125458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.125458 (E_RNA) where: Base-Base interactions energy: -29.867 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.061 local terms energy: -53.197020 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -241.149581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.149581 (E_RNA) where: Base-Base interactions energy: -159.264 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.158 local terms energy: -81.727807 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -22.389 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -229.874218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.874218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.874218 (E_RNA) where: Base-Base interactions energy: -151.642 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.028 local terms energy: -78.203520 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -229.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380782 (E_RNA) where: Base-Base interactions energy: -151.321 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.006 local terms energy: -78.053842 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -227.081729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081729 (E_RNA) where: Base-Base interactions energy: -147.523 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.008 local terms energy: -79.550494 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.187 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -218.166889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166889 (E_RNA) where: Base-Base interactions energy: -149.333 where: short stacking energy: -69.741 Base-Backbone interact. energy: 0.187 local terms energy: -69.020272 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -146.517441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517441 (E_RNA) where: Base-Base interactions energy: -86.044 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.014 local terms energy: -60.460309 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -163.003562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.003562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.003562 (E_RNA) where: Base-Base interactions energy: -103.314 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.646 local terms energy: -59.043784 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -14.956 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -88.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.511956 (E_RNA) where: Base-Base interactions energy: -29.321 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.133 local terms energy: -59.057948 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -116.063278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063278 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -33.401 Base-Backbone interact. energy: 0.637 local terms energy: -52.120453 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -81.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.834218 (E_RNA) where: Base-Base interactions energy: -32.044 where: short stacking energy: -19.187 Base-Backbone interact. energy: 0.214 local terms energy: -50.004099 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -3.410 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -238.183712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.183712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.183712 (E_RNA) where: Base-Base interactions energy: -157.956 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.107 local terms energy: -80.120437 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -235.818939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.818939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818939 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.016 local terms energy: -83.811043 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.307 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -224.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305011 (E_RNA) where: Base-Base interactions energy: -139.042 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.001 local terms energy: -85.261903 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -22.276 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -224.606466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606466 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.640 local terms energy: -76.790452 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -166.071317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.071317 (E_RNA) where: Base-Base interactions energy: -95.614 where: short stacking energy: -50.713 Base-Backbone interact. energy: -0.013 local terms energy: -70.443877 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -212.783663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.783663 (E_RNA) where: Base-Base interactions energy: -139.725 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.033 local terms energy: -73.025592 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -164.247640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.247640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.247640 (E_RNA) where: Base-Base interactions energy: -96.378 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.114 local terms energy: -67.756300 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -90.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171015 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -23.234 Base-Backbone interact. energy: -0.300 local terms energy: -51.851521 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -82.002149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002149 (E_RNA) where: Base-Base interactions energy: -28.771 where: short stacking energy: -18.084 Base-Backbone interact. energy: -0.223 local terms energy: -53.007878 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: 4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -92.936911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.936911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.936911 (E_RNA) where: Base-Base interactions energy: -38.758 where: short stacking energy: -35.956 Base-Backbone interact. energy: -0.235 local terms energy: -53.943614 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -3.343 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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -238.298053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.298053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.298053 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.017 local terms energy: -83.832568 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -233.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610934 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -76.580 Base-Backbone interact. energy: 1.506 local terms energy: -77.545625 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -13.576 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -224.234093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.234093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.234093 (E_RNA) where: Base-Base interactions energy: -149.419 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.009 local terms energy: -74.805872 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -22.552 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -220.340556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.340556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.340556 (E_RNA) where: Base-Base interactions energy: -141.382 where: short stacking energy: -66.697 Base-Backbone interact. energy: -0.000 local terms energy: -78.958297 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -151.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.806618 (E_RNA) where: Base-Base interactions energy: -80.897 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.030 local terms energy: -70.879287 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -217.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.932262 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.049 local terms energy: -65.931245 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -156.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.900351 (E_RNA) where: Base-Base interactions energy: -90.389 where: short stacking energy: -44.803 Base-Backbone interact. energy: 0.049 local terms energy: -66.560607 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -103.187219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.187219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.187219 (E_RNA) where: Base-Base interactions energy: -52.202 where: short stacking energy: -27.860 Base-Backbone interact. energy: -0.164 local terms energy: -50.821351 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -5.222 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -91.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.983786 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -32.801 Base-Backbone interact. energy: -0.045 local terms energy: -57.954510 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -8.878 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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -86.052170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.052170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.052170 (E_RNA) where: Base-Base interactions energy: -27.027 where: short stacking energy: -22.650 Base-Backbone interact. energy: -0.047 local terms energy: -58.977789 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -234.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.134839 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -72.487 Base-Backbone interact. energy: 0.569 local terms energy: -73.691376 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -20.741 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: 220 Temperature: 0.950000 Total energy: -230.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.318246 (E_RNA) where: Base-Base interactions energy: -149.429 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.014 local terms energy: -80.874987 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -21.779 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -229.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.822221 (E_RNA) where: Base-Base interactions energy: -147.711 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.007 local terms energy: -82.104817 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -220.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.491451 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.045 local terms energy: -81.377887 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -223.344150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344150 (E_RNA) where: Base-Base interactions energy: -145.453 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.082 local terms energy: -77.808562 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -13.205 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -133.031260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.031260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.031260 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.203 local terms energy: -62.111949 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -146.209368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.209368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.209368 (E_RNA) where: Base-Base interactions energy: -88.157 where: short stacking energy: -47.405 Base-Backbone interact. energy: -0.466 local terms energy: -57.587070 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -87.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.739716 (E_RNA) where: Base-Base interactions energy: -32.090 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.226 local terms energy: -55.424107 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -0.290 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -81.917970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.917970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.917970 (E_RNA) where: Base-Base interactions energy: -27.015 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.343 local terms energy: -54.560000 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -5.294 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -82.269263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.269263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.269263 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -25.829 Base-Backbone interact. energy: 1.364 local terms energy: -56.645310 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -237.201826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.201826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.201826 (E_RNA) where: Base-Base interactions energy: -155.978 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.001 local terms energy: -81.222876 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -22.487 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -227.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.281017 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.046 local terms energy: -75.272361 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.914 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -228.904446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.904446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904446 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.008 local terms energy: -82.817036 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -22.073 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -223.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.618158 (E_RNA) where: Base-Base interactions energy: -148.543 where: short stacking energy: -63.409 Base-Backbone interact. energy: 0.803 local terms energy: -75.877728 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -222.476154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.476154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476154 (E_RNA) where: Base-Base interactions energy: -143.483 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.000 local terms energy: -78.992312 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.141 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -145.923061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.923061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.923061 (E_RNA) where: Base-Base interactions energy: -80.248 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.444 local terms energy: -65.230649 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -120.559066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.559066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.559066 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -38.704 Base-Backbone interact. energy: -0.071 local terms energy: -51.970846 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -93.748555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.748555 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.207 local terms energy: -50.574130 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -1.823 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -101.642836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.642836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642836 (E_RNA) where: Base-Base interactions energy: -47.010 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.711 local terms energy: -53.921308 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -7.228 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -84.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.444608 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.134 local terms energy: -49.105330 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -5.576 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -237.157473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.157473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.157473 (E_RNA) where: Base-Base interactions energy: -158.529 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.356 local terms energy: -78.271769 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -20.465 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -239.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232727 (E_RNA) where: Base-Base interactions energy: -158.694 where: short stacking energy: -69.830 Base-Backbone interact. energy: 0.746 local terms energy: -81.285120 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -18.134 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -228.099525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099525 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.009 local terms energy: -76.375200 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -226.288930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288930 (E_RNA) where: Base-Base interactions energy: -153.352 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.007 local terms energy: -72.929802 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -218.541668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.541668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.541668 (E_RNA) where: Base-Base interactions energy: -144.603 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.011 local terms energy: -73.927748 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -143.347153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.347153 (E_RNA) where: Base-Base interactions energy: -78.908 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.151 local terms energy: -64.288135 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -167.466176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.466176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.466176 (E_RNA) where: Base-Base interactions energy: -103.770 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.164 local terms energy: -63.531741 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.761 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -104.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801762 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.392 local terms energy: -61.098261 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -107.431057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.431057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.431057 (E_RNA) where: Base-Base interactions energy: -73.110 where: short stacking energy: -31.849 Base-Backbone interact. energy: 0.748 local terms energy: -35.069234 where: bonds (distance) C4'-P energy: -4.141 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -78.303536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.303536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.303536 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -24.400 Base-Backbone interact. energy: -0.056 local terms energy: -49.803944 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -239.741848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.741848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.741848 (E_RNA) where: Base-Base interactions energy: -150.206 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.287 local terms energy: -89.249637 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -13.790 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -227.065998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065998 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.008 local terms energy: -78.382764 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -19.627 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -236.011116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.011116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011116 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.085 local terms energy: -82.247597 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.778 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -225.236111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.236111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.236111 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -66.505 Base-Backbone interact. energy: -0.027 local terms energy: -78.903288 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -216.330005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.330005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.330005 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -69.781 Base-Backbone interact. energy: -0.018 local terms energy: -76.823417 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -153.900988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.900988 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.119 local terms energy: -58.438820 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -13.667 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -135.622547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.622547 (E_RNA) where: Base-Base interactions energy: -76.979 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.116 local terms energy: -58.527657 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -9.246 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -85.499780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.499780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.499780 (E_RNA) where: Base-Base interactions energy: -28.576 where: short stacking energy: -28.576 Base-Backbone interact. energy: -0.136 local terms energy: -56.788514 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -95.039831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.039831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.039831 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.554 local terms energy: -56.833348 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -5.235 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -89.737339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.737339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.737339 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -20.637 Base-Backbone interact. energy: 0.449 local terms energy: -45.045746 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -238.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.505655 (E_RNA) where: Base-Base interactions energy: -157.760 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.001 local terms energy: -80.744678 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.292 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -241.666961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.666961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.666961 (E_RNA) where: Base-Base interactions energy: -156.803 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.051 local terms energy: -84.812975 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -236.515921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.515921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.515921 (E_RNA) where: Base-Base interactions energy: -154.770 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.003 local terms energy: -81.743393 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.119 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -220.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.939339 (E_RNA) where: Base-Base interactions energy: -145.549 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.101 local terms energy: -75.289190 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -17.637 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -229.904413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.904413 (E_RNA) where: Base-Base interactions energy: -146.164 where: short stacking energy: -69.027 Base-Backbone interact. energy: -0.005 local terms energy: -83.735459 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -13.444 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -146.956698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.956698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.956698 (E_RNA) where: Base-Base interactions energy: -82.987 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.048 local terms energy: -63.921607 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -11.096 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -142.038220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.038220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.038220 (E_RNA) where: Base-Base interactions energy: -76.978 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.078 local terms energy: -64.982995 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -10.559 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -89.920249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.920249 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.172 local terms energy: -57.528655 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.596 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -133.894454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.894454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.894454 (E_RNA) where: Base-Base interactions energy: -79.460 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.570 local terms energy: -53.863935 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -9.646 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -78.647313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.647313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.647313 (E_RNA) where: Base-Base interactions energy: -36.222 where: short stacking energy: -23.620 Base-Backbone interact. energy: 1.343 local terms energy: -43.768892 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -237.706594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.706594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.706594 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.043 local terms energy: -82.660541 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.611 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -235.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266384 (E_RNA) where: Base-Base interactions energy: -148.588 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.001 local terms energy: -86.677211 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.708 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -228.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.936734 (E_RNA) where: Base-Base interactions energy: -147.559 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.002 local terms energy: -81.375654 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -220.526686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.526686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.526686 (E_RNA) where: Base-Base interactions energy: -146.955 where: short stacking energy: -61.236 Base-Backbone interact. energy: -0.003 local terms energy: -73.568522 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -22.408 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -223.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.495046 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.097 local terms energy: -71.308409 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -20.028 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -154.695159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.695159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.695159 (E_RNA) where: Base-Base interactions energy: -96.193 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.031 local terms energy: -58.471187 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -10.921 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: 225 Temperature: 1.200000 Total energy: -142.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.208491 (E_RNA) where: Base-Base interactions energy: -92.272 where: short stacking energy: -40.583 Base-Backbone interact. energy: 1.127 local terms energy: -51.063578 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -114.756496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.756496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.756496 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.209 local terms energy: -52.129124 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -94.064457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.064457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.064457 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -33.246 Base-Backbone interact. energy: -0.028 local terms energy: -57.170789 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -74.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.806071 (E_RNA) where: Base-Base interactions energy: -27.279 where: short stacking energy: -27.979 Base-Backbone interact. energy: -0.251 local terms energy: -47.276254 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: 2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -242.333911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.333911 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.002 local terms energy: -86.286851 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -238.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.376441 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -69.517 Base-Backbone interact. energy: 1.657 local terms energy: -85.074591 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -21.695 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -224.699703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.699703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.699703 (E_RNA) where: Base-Base interactions energy: -141.722 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.001 local terms energy: -82.977352 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -226.914340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.914340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.914340 (E_RNA) where: Base-Base interactions energy: -148.350 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.003 local terms energy: -78.560819 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -215.529403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.529403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.529403 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.032 local terms energy: -73.001256 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -165.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.169569 (E_RNA) where: Base-Base interactions energy: -94.582 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.023 local terms energy: -70.564121 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -142.284971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.284971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.284971 (E_RNA) where: Base-Base interactions energy: -80.301 where: short stacking energy: -53.219 Base-Backbone interact. energy: 0.179 local terms energy: -62.162464 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -112.155122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155122 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.195 local terms energy: -45.163394 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -7.972 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -76.656746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.656746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.656746 (E_RNA) where: Base-Base interactions energy: -22.427 where: short stacking energy: -22.427 Base-Backbone interact. energy: -0.144 local terms energy: -54.084990 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -82.922859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.922859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.922859 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.183 local terms energy: -45.621840 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -238.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.237048 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.001 local terms energy: -83.375663 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -22.379 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -234.118792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.118792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.118792 (E_RNA) where: Base-Base interactions energy: -153.812 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.001 local terms energy: -80.305509 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -233.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817665 (E_RNA) where: Base-Base interactions energy: -155.689 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.010 local terms energy: -78.118635 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -231.662598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.662598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.662598 (E_RNA) where: Base-Base interactions energy: -156.121 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.048 local terms energy: -75.492795 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -229.307222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.307222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.307222 (E_RNA) where: Base-Base interactions energy: -154.902 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.148 local terms energy: -74.257212 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -177.254775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.254775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.254775 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.011 local terms energy: -67.615674 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -15.013 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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -136.906820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906820 (E_RNA) where: Base-Base interactions energy: -74.412 where: short stacking energy: -45.199 Base-Backbone interact. energy: -0.137 local terms energy: -62.357300 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -9.375 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -90.393332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.393332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.393332 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -25.947 Base-Backbone interact. energy: -0.082 local terms energy: -59.466510 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -91.548113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.548113 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.022 local terms energy: -50.365040 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -2.697 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: 227 Temperature: 1.350000 Total energy: -87.382475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.382475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.382475 (E_RNA) where: Base-Base interactions energy: -27.807 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.133 local terms energy: -59.442365 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -237.172839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.172839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.172839 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -71.908 Base-Backbone interact. energy: -0.162 local terms energy: -82.819397 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -234.876376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.876376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876376 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -75.832 Base-Backbone interact. energy: -0.005 local terms energy: -82.643320 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -227.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.062184 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.007 local terms energy: -76.638670 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -19.386 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -227.262314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.262314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.262314 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.010 local terms energy: -77.311913 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -219.535117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.535117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.535117 (E_RNA) where: Base-Base interactions energy: -145.023 where: short stacking energy: -66.728 Base-Backbone interact. energy: -0.072 local terms energy: -74.440407 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.374 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -168.377994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.377994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.377994 (E_RNA) where: Base-Base interactions energy: -96.103 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.015 local terms energy: -72.259780 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -13.018 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -128.313532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.313532 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.342 local terms energy: -56.175596 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -104.679219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679219 (E_RNA) where: Base-Base interactions energy: -63.771 where: short stacking energy: -36.356 Base-Backbone interact. energy: 0.974 local terms energy: -41.882347 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -85.772953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.772953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.772953 (E_RNA) where: Base-Base interactions energy: -28.709 where: short stacking energy: -28.709 Base-Backbone interact. energy: -0.091 local terms energy: -56.972600 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -93.733979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.733979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.733979 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -29.148 Base-Backbone interact. energy: 3.786 local terms energy: -53.493981 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -1.895 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: 229 Temperature: 0.900000 Total energy: -233.165632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165632 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.002 local terms energy: -77.906626 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -235.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.106752 (E_RNA) where: Base-Base interactions energy: -156.847 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.038 local terms energy: -78.222296 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -232.788499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.788499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.788499 (E_RNA) where: Base-Base interactions energy: -156.267 where: short stacking energy: -75.487 Base-Backbone interact. energy: 1.008 local terms energy: -77.529756 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -222.230844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.230844 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.011 local terms energy: -74.975913 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -226.748637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.748637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.748637 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.021 local terms energy: -73.614827 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 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: -93.657 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.157 local terms energy: -56.664311 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -135.449072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.449072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.449072 (E_RNA) where: Base-Base interactions energy: -74.593 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.093 local terms energy: -60.762793 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -10.748 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -85.332548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.332548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.332548 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -23.340 Base-Backbone interact. energy: 0.421 local terms energy: -55.305918 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -119.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.129493 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.036 local terms energy: -57.406315 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -79.654413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.654413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.654413 (E_RNA) where: Base-Base interactions energy: -28.118 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.286 local terms energy: -51.250661 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -239.929475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929475 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.004 local terms energy: -85.876180 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -23.135 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: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -230.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.635859 (E_RNA) where: Base-Base interactions energy: -149.782 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.147 local terms energy: -80.706121 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -21.861 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -227.315703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.315703 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.026 local terms energy: -74.715571 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -18.734 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -223.284705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284705 (E_RNA) where: Base-Base interactions energy: -144.687 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.006 local terms energy: -78.592079 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -20.877 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -221.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893998 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.098 local terms energy: -80.418423 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -163.960889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.960889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.960889 (E_RNA) where: Base-Base interactions energy: -96.852 where: short stacking energy: -49.984 Base-Backbone interact. energy: -0.137 local terms energy: -66.971733 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -127.816650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.816650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.816650 (E_RNA) where: Base-Base interactions energy: -81.420 where: short stacking energy: -32.526 Base-Backbone interact. energy: -0.240 local terms energy: -46.156326 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -91.461054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.461054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.461054 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.269 local terms energy: -56.072214 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -82.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.267059 (E_RNA) where: Base-Base interactions energy: -25.302 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.392 local terms energy: -56.572690 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -0.593 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -83.434785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.434785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.434785 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.256 local terms energy: -50.158828 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -239.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.165313 (E_RNA) where: Base-Base interactions energy: -159.902 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.003 local terms energy: -79.260304 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -235.785435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785435 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.012 local terms energy: -81.449680 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -234.171028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.171028 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.070 local terms energy: -81.591485 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -223.768777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.768777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.768777 (E_RNA) where: Base-Base interactions energy: -145.257 where: short stacking energy: -69.635 Base-Backbone interact. energy: 0.016 local terms energy: -78.527618 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -9.503 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -226.992695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.992695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.992695 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.001 local terms energy: -73.118401 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -5.032 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -139.540413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.540413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.540413 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -39.804 Base-Backbone interact. energy: 0.203 local terms energy: -68.129277 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -6.573 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: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -166.847168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847168 (E_RNA) where: Base-Base interactions energy: -98.839 where: short stacking energy: -47.427 Base-Backbone interact. energy: 0.340 local terms energy: -68.348420 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -90.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602756 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.180 local terms energy: -47.401942 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -7.038 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -82.684992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.684992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.684992 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.145 local terms energy: -51.839361 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -81.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.365493 (E_RNA) where: Base-Base interactions energy: -35.104 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.171 local terms energy: -46.090793 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -236.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.827952 (E_RNA) where: Base-Base interactions energy: -154.870 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.097 local terms energy: -81.861884 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -232.335186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.335186 (E_RNA) where: Base-Base interactions energy: -149.237 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.273 local terms energy: -82.825147 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -230.004342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.004342 (E_RNA) where: Base-Base interactions energy: -152.225 where: short stacking energy: -75.252 Base-Backbone interact. energy: 1.330 local terms energy: -79.109378 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -21.451 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -226.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070151 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.015 local terms energy: -75.198879 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -216.163498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.163498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.163498 (E_RNA) where: Base-Base interactions energy: -141.966 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.038 local terms energy: -74.159521 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -137.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768396 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.436 local terms energy: -62.054012 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -9.629 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -188.066802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.066802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.066802 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.000 local terms energy: -60.644102 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -93.476999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.476999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.476999 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -32.962 Base-Backbone interact. energy: 1.455 local terms energy: -55.834565 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -109.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.560673 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.036 local terms energy: -47.259594 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -5.165 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -74.904278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.904278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.904278 (E_RNA) where: Base-Base interactions energy: -22.025 where: short stacking energy: -15.369 Base-Backbone interact. energy: -0.100 local terms energy: -52.779081 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -242.006927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006927 (E_RNA) where: Base-Base interactions energy: -167.717 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.012 local terms energy: -74.277580 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -229.645936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645936 (E_RNA) where: Base-Base interactions energy: -152.340 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.005 local terms energy: -77.300228 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -230.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.299257 (E_RNA) where: Base-Base interactions energy: -150.452 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.001 local terms energy: -79.845913 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -8.113 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -220.349392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.349392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.349392 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.001 local terms energy: -67.337871 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -219.377986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.377986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.377986 (E_RNA) where: Base-Base interactions energy: -143.972 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.006 local terms energy: -75.400117 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -14.408 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -214.246210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246210 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.106 local terms energy: -75.863887 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -148.510797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.510797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.510797 (E_RNA) where: Base-Base interactions energy: -94.972 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.192 local terms energy: -53.347432 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -83.644247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.644247 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.215 local terms energy: -46.174234 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -85.378950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.378950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.378950 (E_RNA) where: Base-Base interactions energy: -34.990 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.071 local terms energy: -50.318270 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -6.316 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -80.214125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.214125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.214125 (E_RNA) where: Base-Base interactions energy: -22.314 where: short stacking energy: -17.139 Base-Backbone interact. energy: -0.347 local terms energy: -57.552824 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -3.572 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -238.190863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.190863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.190863 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.001 local terms energy: -78.332799 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -236.806913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.806913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.806913 (E_RNA) where: Base-Base interactions energy: -155.208 where: short stacking energy: -78.638 Base-Backbone interact. energy: -0.007 local terms energy: -81.591302 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -21.783 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -231.823458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823458 (E_RNA) where: Base-Base interactions energy: -153.462 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.004 local terms energy: -78.357699 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -210.356941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.356941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.356941 (E_RNA) where: Base-Base interactions energy: -133.810 where: short stacking energy: -58.991 Base-Backbone interact. energy: -0.031 local terms energy: -76.515843 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -19.840 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -221.255816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255816 (E_RNA) where: Base-Base interactions energy: -144.650 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.002 local terms energy: -76.604209 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -21.642 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -221.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.128839 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.040 local terms energy: -73.638524 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.818 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -128.210139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.210139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.210139 (E_RNA) where: Base-Base interactions energy: -75.000 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.156 local terms energy: -53.055096 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -5.060 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -91.966458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.966458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.966458 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.013 local terms energy: -49.407245 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -76.890719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.890719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.890719 (E_RNA) where: Base-Base interactions energy: -23.069 where: short stacking energy: -19.001 Base-Backbone interact. energy: 1.143 local terms energy: -54.964735 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: 3.037 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -88.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591032 (E_RNA) where: Base-Base interactions energy: -31.291 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.178 local terms energy: -57.122225 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -237.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.153664 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -78.562 Base-Backbone interact. energy: 0.494 local terms energy: -80.463276 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -239.902260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.902260 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.093 local terms energy: -83.973321 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -227.509689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.509689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.509689 (E_RNA) where: Base-Base interactions energy: -148.053 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.087 local terms energy: -79.370067 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -226.140936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.140936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.140936 (E_RNA) where: Base-Base interactions energy: -150.422 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.054 local terms energy: -75.664141 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -10.488 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -218.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.226646 (E_RNA) where: Base-Base interactions energy: -146.011 where: short stacking energy: -70.656 Base-Backbone interact. energy: 1.115 local terms energy: -73.330396 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -213.718042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.718042 (E_RNA) where: Base-Base interactions energy: -141.299 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.085 local terms energy: -72.334585 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -132.275068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275068 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.136 local terms energy: -62.690412 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -120.780037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.780037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.780037 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -31.453 Base-Backbone interact. energy: -0.285 local terms energy: -55.122577 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -84.159664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.159664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.159664 (E_RNA) where: Base-Base interactions energy: -29.368 where: short stacking energy: -29.368 Base-Backbone interact. energy: 1.000 local terms energy: -55.791234 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -71.484767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.484767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.484767 (E_RNA) where: Base-Base interactions energy: -25.015 where: short stacking energy: -21.830 Base-Backbone interact. energy: -0.221 local terms energy: -46.248665 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -235.469277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.469277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.469277 (E_RNA) where: Base-Base interactions energy: -156.981 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.038 local terms energy: -78.449688 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -228.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.594228 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.015 local terms energy: -76.541233 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -223.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.039071 (E_RNA) where: Base-Base interactions energy: -146.165 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.001 local terms energy: -76.873452 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -217.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.073839 (E_RNA) where: Base-Base interactions energy: -143.697 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.803 local terms energy: -72.573929 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -18.794 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -215.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888817 (E_RNA) where: Base-Base interactions energy: -137.799 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.007 local terms energy: -78.082189 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -211.691477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.691477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.691477 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -68.749 Base-Backbone interact. energy: 1.803 local terms energy: -71.414737 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -148.576595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.576595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576595 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -44.588 Base-Backbone interact. energy: 0.412 local terms energy: -58.283636 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -11.990 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -117.086446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.086446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.086446 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -34.354 Base-Backbone interact. energy: 0.352 local terms energy: -53.295667 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.848 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -80.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.254503 (E_RNA) where: Base-Base interactions energy: -22.014 where: short stacking energy: -21.475 Base-Backbone interact. energy: -0.166 local terms energy: -58.074448 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.354 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -101.283194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.283194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.283194 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.300 local terms energy: -53.255113 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -242.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.063035 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.002 local terms energy: -79.071986 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.134 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -235.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195618 (E_RNA) where: Base-Base interactions energy: -160.122 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.005 local terms energy: -75.068802 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -22.136 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -227.496759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.496759 (E_RNA) where: Base-Base interactions energy: -149.669 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.002 local terms energy: -77.825794 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -224.634236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.634236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.634236 (E_RNA) where: Base-Base interactions energy: -148.346 where: short stacking energy: -62.116 Base-Backbone interact. energy: 0.859 local terms energy: -77.147413 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -17.775 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -220.809240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.809240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.809240 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.081 local terms energy: -76.512517 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -18.702 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -221.963367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963367 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.154 local terms energy: -74.130245 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -159.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.899495 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.095 local terms energy: -61.459263 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -108.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.336606 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -32.704 Base-Backbone interact. energy: -0.102 local terms energy: -46.582828 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -85.938897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.938897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.938897 (E_RNA) where: Base-Base interactions energy: -26.960 where: short stacking energy: -24.738 Base-Backbone interact. energy: -0.547 local terms energy: -58.431535 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -78.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.879870 (E_RNA) where: Base-Base interactions energy: -23.519 where: short stacking energy: -22.329 Base-Backbone interact. energy: -0.508 local terms energy: -54.853504 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -233.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840574 (E_RNA) where: Base-Base interactions energy: -152.786 where: short stacking energy: -75.475 Base-Backbone interact. energy: -0.007 local terms energy: -81.048189 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -241.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.056175 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.002 local terms energy: -77.184887 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -21.911 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -234.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.914208 (E_RNA) where: Base-Base interactions energy: -151.310 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.002 local terms energy: -83.602265 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -20.624 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -231.979316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.979316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.979316 (E_RNA) where: Base-Base interactions energy: -153.441 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.015 local terms energy: -78.523208 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -220.377300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377300 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.114 local terms energy: -75.105592 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -20.854 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -212.666416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666416 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.062 local terms energy: -68.660804 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -165.052398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.052398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.052398 (E_RNA) where: Base-Base interactions energy: -103.477 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.136 local terms energy: -61.439821 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -90.995977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.995977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.995977 (E_RNA) where: Base-Base interactions energy: -30.933 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.072 local terms energy: -59.990744 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -75.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.624795 (E_RNA) where: Base-Base interactions energy: -29.722 where: short stacking energy: -12.681 Base-Backbone interact. energy: -0.039 local terms energy: -45.863219 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -83.525646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.525646 (E_RNA) where: Base-Base interactions energy: -30.950 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.063 local terms energy: -52.513006 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -240.960567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.960567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960567 (E_RNA) where: Base-Base interactions energy: -153.038 where: short stacking energy: -74.261 Base-Backbone interact. energy: -0.002 local terms energy: -87.920126 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -24.487 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -234.752579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752579 (E_RNA) where: Base-Base interactions energy: -157.317 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.005 local terms energy: -77.430039 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -227.706798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.706798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706798 (E_RNA) where: Base-Base interactions energy: -145.453 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.123 local terms energy: -82.131482 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -227.199170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.199170 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.001 local terms energy: -80.636910 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -225.733575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733575 (E_RNA) where: Base-Base interactions energy: -152.683 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.054 local terms energy: -72.995983 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -22.310 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -218.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.243313 (E_RNA) where: Base-Base interactions energy: -149.015 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.101 local terms energy: -69.127583 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -18.313 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -173.826712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.826712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826712 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.118 local terms energy: -74.541474 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -87.089268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.089268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.089268 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -20.849 Base-Backbone interact. energy: -0.560 local terms energy: -46.028149 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -87.084824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.084824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.084824 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.136 local terms energy: -53.573440 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -79.777565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.777565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.777565 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.061 local terms energy: -46.278265 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -231.029991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029991 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.007 local terms energy: -83.766887 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -23.855 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -232.334014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334014 (E_RNA) where: Base-Base interactions energy: -148.491 where: short stacking energy: -67.695 Base-Backbone interact. energy: 0.344 local terms energy: -84.187283 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -231.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656091 (E_RNA) where: Base-Base interactions energy: -152.252 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.008 local terms energy: -79.396189 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -8.473 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -220.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.085778 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.017 local terms energy: -73.741454 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -216.559276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.559276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.559276 (E_RNA) where: Base-Base interactions energy: -139.617 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.006 local terms energy: -76.935995 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -223.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.597239 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.010 local terms energy: -75.365886 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -82.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.717093 (E_RNA) where: Base-Base interactions energy: -31.442 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.197 local terms energy: -51.078277 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -153.117619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.117619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.117619 (E_RNA) where: Base-Base interactions energy: -95.584 where: short stacking energy: -41.775 Base-Backbone interact. energy: -0.019 local terms energy: -57.514238 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -3.256 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -82.620583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620583 (E_RNA) where: Base-Base interactions energy: -29.868 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.038 local terms energy: -52.714893 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -4.489 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -69.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.587159 (E_RNA) where: Base-Base interactions energy: -25.270 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.115 local terms energy: -44.202783 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -7.979 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -235.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.586880 (E_RNA) where: Base-Base interactions energy: -152.394 where: short stacking energy: -78.402 Base-Backbone interact. energy: 0.269 local terms energy: -83.461891 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.473 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -236.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.871429 (E_RNA) where: Base-Base interactions energy: -155.379 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.008 local terms energy: -81.483898 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -15.772 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -230.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403022 (E_RNA) where: Base-Base interactions energy: -153.995 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.151 local terms energy: -76.257492 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -222.142279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142279 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.028 local terms energy: -80.683139 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -23.043 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -226.242302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.242302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.242302 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.003 local terms energy: -75.025470 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -225.100955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100955 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.023 local terms energy: -76.915348 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -20.329 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -90.710427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.710427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.710427 (E_RNA) where: Base-Base interactions energy: -37.901 where: short stacking energy: -23.950 Base-Backbone interact. energy: -1.177 local terms energy: -51.632403 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -115.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.058233 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.806 local terms energy: -53.139738 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -81.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.601082 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.152 local terms energy: -49.180806 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -72.913053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.913053 (E_RNA) where: Base-Base interactions energy: -29.822 where: short stacking energy: -16.776 Base-Backbone interact. energy: -0.244 local terms energy: -42.847471 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -242.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141806 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -75.761 Base-Backbone interact. energy: 0.168 local terms energy: -82.108703 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -231.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.881710 (E_RNA) where: Base-Base interactions energy: -149.873 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.005 local terms energy: -82.003747 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -227.246065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.246065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.246065 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.145 local terms energy: -78.124980 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -221.904303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904303 (E_RNA) where: Base-Base interactions energy: -142.726 where: short stacking energy: -68.645 Base-Backbone interact. energy: 1.064 local terms energy: -80.241950 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.781 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -216.596398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596398 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -66.145 Base-Backbone interact. energy: 0.896 local terms energy: -72.135986 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -20.128 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -216.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635835 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.103 local terms energy: -71.017717 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -9.254 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -20.012 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -94.343899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.343899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.343899 (E_RNA) where: Base-Base interactions energy: -33.998 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.121 local terms energy: -60.224864 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -83.350897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.350897 (E_RNA) where: Base-Base interactions energy: -40.429 where: short stacking energy: -32.420 Base-Backbone interact. energy: -0.196 local terms energy: -42.726427 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -90.932812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.932812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.932812 (E_RNA) where: Base-Base interactions energy: -40.688 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.176 local terms energy: -50.068756 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -77.103429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.103429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.103429 (E_RNA) where: Base-Base interactions energy: -26.733 where: short stacking energy: -26.733 Base-Backbone interact. energy: -0.010 local terms energy: -50.360196 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -239.769185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.769185 (E_RNA) where: Base-Base interactions energy: -158.036 where: short stacking energy: -78.125 Base-Backbone interact. energy: 0.841 local terms energy: -82.574953 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.691 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -234.874422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874422 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.687 local terms energy: -79.567826 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -12.846 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -230.328378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.328378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.328378 (E_RNA) where: Base-Base interactions energy: -156.350 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.003 local terms energy: -73.975534 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -20.792 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -234.406264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.406264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.406264 (E_RNA) where: Base-Base interactions energy: -157.516 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.007 local terms energy: -76.883239 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -216.814087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.814087 (E_RNA) where: Base-Base interactions energy: -146.321 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.013 local terms energy: -70.480008 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -92.346977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.346977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.346977 (E_RNA) where: Base-Base interactions energy: -45.127 where: short stacking energy: -34.907 Base-Backbone interact. energy: -0.159 local terms energy: -47.060858 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -2.489 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -206.238534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238534 (E_RNA) where: Base-Base interactions energy: -142.532 where: short stacking energy: -74.397 Base-Backbone interact. energy: 0.156 local terms energy: -63.862356 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -97.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.322864 (E_RNA) where: Base-Base interactions energy: -38.785 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.234 local terms energy: -58.303814 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -92.323938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.323938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.323938 (E_RNA) where: Base-Base interactions energy: -34.487 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.020 local terms energy: -57.816902 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -9.849 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -80.448973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.448973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.448973 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -31.699 Base-Backbone interact. energy: 1.201 local terms energy: -49.951272 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.803 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -237.755760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.755760 (E_RNA) where: Base-Base interactions energy: -155.408 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.014 local terms energy: -82.333323 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -22.073 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: 244 Temperature: 0.950000 Total energy: -241.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.368762 (E_RNA) where: Base-Base interactions energy: -156.313 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.008 local terms energy: -85.047909 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -230.071111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.071111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.071111 (E_RNA) where: Base-Base interactions energy: -154.007 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.050 local terms energy: -76.014371 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -228.715941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.715941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.715941 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -75.632 Base-Backbone interact. energy: -0.001 local terms energy: -85.400509 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -23.099 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: 244 Temperature: 1.100000 Total energy: -222.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074871 (E_RNA) where: Base-Base interactions energy: -140.227 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.015 local terms energy: -81.832296 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -107.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138427 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -49.951 Base-Backbone interact. energy: 0.522 local terms energy: -57.708676 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -2.793 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -213.056316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.056316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.056316 (E_RNA) where: Base-Base interactions energy: -136.996 where: short stacking energy: -62.222 Base-Backbone interact. energy: 0.657 local terms energy: -76.717669 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -90.732119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.732119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.732119 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.290 local terms energy: -52.858690 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -5.626 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -82.049149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.049149 (E_RNA) where: Base-Base interactions energy: -24.483 where: short stacking energy: -24.483 Base-Backbone interact. energy: -0.129 local terms energy: -57.437664 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -74.999266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.999266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.999266 (E_RNA) where: Base-Base interactions energy: -26.765 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.150 local terms energy: -48.083746 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -240.435902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.435902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.435902 (E_RNA) where: Base-Base interactions energy: -162.240 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.014 local terms energy: -78.182641 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -234.599946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.599946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599946 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.003 local terms energy: -74.250896 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -229.258431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.258431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.258431 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -72.944 Base-Backbone interact. energy: 0.370 local terms energy: -82.040785 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -20.753 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -224.543472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543472 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.004 local terms energy: -76.126519 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -215.978011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.978011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978011 (E_RNA) where: Base-Base interactions energy: -145.650 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.012 local terms energy: -70.315641 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -214.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.706927 (E_RNA) where: Base-Base interactions energy: -139.272 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.015 local terms energy: -75.420243 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -9.170 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -98.287918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.287918 (E_RNA) where: Base-Base interactions energy: -43.761 where: short stacking energy: -21.023 Base-Backbone interact. energy: -0.562 local terms energy: -53.964273 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -5.315 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -104.766310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.766310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766310 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -30.752 Base-Backbone interact. energy: -0.034 local terms energy: -59.947919 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -80.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.650163 (E_RNA) where: Base-Base interactions energy: -30.688 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.229 local terms energy: -49.733086 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -5.513 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -82.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.020076 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.015 local terms energy: -47.842334 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -6.249 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -240.436839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.436839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.436839 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.003 local terms energy: -82.186722 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -235.092116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092116 (E_RNA) where: Base-Base interactions energy: -150.855 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.084 local terms energy: -84.152769 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -230.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.921399 (E_RNA) where: Base-Base interactions energy: -150.615 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.001 local terms energy: -80.305896 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.678 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: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -225.367412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.367412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.367412 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.001 local terms energy: -81.402441 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.980 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -221.362686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.362686 (E_RNA) where: Base-Base interactions energy: -150.466 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.014 local terms energy: -70.882478 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -215.579164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.579164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.579164 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -64.268 Base-Backbone interact. energy: -0.117 local terms energy: -67.940407 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -18.629 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -100.670960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.670960 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -43.978 Base-Backbone interact. energy: 0.412 local terms energy: -55.768325 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -7.826 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -93.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574625 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.111 local terms energy: -45.649574 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -96.287081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287081 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.038 local terms energy: -54.877944 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -9.142 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -86.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.744565 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -29.896 Base-Backbone interact. energy: 0.012 local terms energy: -49.986442 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -3.301 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -234.814031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.814031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.814031 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.002 local terms energy: -83.412133 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -22.455 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -238.049723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.049723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.049723 (E_RNA) where: Base-Base interactions energy: -159.550 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.003 local terms energy: -78.496867 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -216.267004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267004 (E_RNA) where: Base-Base interactions energy: -136.621 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.095 local terms energy: -79.550174 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -8.062 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -226.533163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.533163 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.077 local terms energy: -77.095952 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -227.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.561611 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -71.969 Base-Backbone interact. energy: -0.004 local terms energy: -83.260493 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -211.593991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.593991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.593991 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.139 local terms energy: -70.716057 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -9.334 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -115.001461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001461 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.287 local terms energy: -56.254610 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -85.400636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.400636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.400636 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -18.408 Base-Backbone interact. energy: -0.261 local terms energy: -54.115234 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -70.618221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.618221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.618221 (E_RNA) where: Base-Base interactions energy: -24.713 where: short stacking energy: -17.588 Base-Backbone interact. energy: -0.297 local terms energy: -45.608316 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: 5.592 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -80.080399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.080399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.080399 (E_RNA) where: Base-Base interactions energy: -26.195 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.006 local terms energy: -53.879566 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -1.076 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -235.135905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135905 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -71.789 Base-Backbone interact. energy: 0.147 local terms energy: -83.888163 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -235.371692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.371692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.371692 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.005 local terms energy: -79.984116 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -228.279408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.279408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.279408 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.001 local terms energy: -78.869297 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.748 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -215.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.444622 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -62.188 Base-Backbone interact. energy: -0.126 local terms energy: -82.658356 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -215.939407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939407 (E_RNA) where: Base-Base interactions energy: -146.220 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.040 local terms energy: -69.678849 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -18.099 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -211.863101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863101 (E_RNA) where: Base-Base interactions energy: -146.723 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.107 local terms energy: -65.033577 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -92.750862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.750862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.750862 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -37.731 Base-Backbone interact. energy: 0.498 local terms energy: -54.499699 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -9.176 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -95.528907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.528907 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -42.761 Base-Backbone interact. energy: 1.497 local terms energy: -54.264105 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -90.916345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.916345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.916345 (E_RNA) where: Base-Base interactions energy: -32.572 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.210 local terms energy: -58.134460 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -9.357 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -85.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.748273 (E_RNA) where: Base-Base interactions energy: -20.833 where: short stacking energy: -20.833 Base-Backbone interact. energy: -0.575 local terms energy: -64.340095 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -230.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.526151 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.016 local terms energy: -77.302500 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -228.810552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.810552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810552 (E_RNA) where: Base-Base interactions energy: -150.227 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.017 local terms energy: -78.566469 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -231.842218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.842218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842218 (E_RNA) where: Base-Base interactions energy: -150.977 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.010 local terms energy: -80.855241 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -213.347902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.347902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.347902 (E_RNA) where: Base-Base interactions energy: -139.506 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.003 local terms energy: -73.838522 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -217.289922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.289922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289922 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -66.486 Base-Backbone interact. energy: 0.125 local terms energy: -79.879270 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -226.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.579443 (E_RNA) where: Base-Base interactions energy: -153.523 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.345 local terms energy: -72.711734 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -101.867394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.867394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.867394 (E_RNA) where: Base-Base interactions energy: -47.010 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.040 local terms energy: -54.817108 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -134.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.891702 (E_RNA) where: Base-Base interactions energy: -75.451 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.290 local terms energy: -59.151342 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -81.681052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.681052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.681052 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -29.119 Base-Backbone interact. energy: 0.647 local terms energy: -49.154174 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -5.485 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -88.689224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689224 (E_RNA) where: Base-Base interactions energy: -45.354 where: short stacking energy: -26.958 Base-Backbone interact. energy: 0.957 local terms energy: -44.291512 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: 2.639 tors. eta vs tors. theta energy: -1.868 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -240.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015707 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.011 local terms energy: -83.003364 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -237.282453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.282453 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.289 local terms energy: -75.782385 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -225.706990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.706990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.706990 (E_RNA) where: Base-Base interactions energy: -150.861 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.001 local terms energy: -74.845081 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.250 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -225.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079165 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.029 local terms energy: -80.438704 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -222.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.734136 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.003 local terms energy: -75.565759 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -221.660416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.660416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.660416 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.052 local terms energy: -77.920035 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -126.556825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.556825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.556825 (E_RNA) where: Base-Base interactions energy: -72.703 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.145 local terms energy: -53.708973 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -94.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.400265 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.415 local terms energy: -57.218805 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -75.286950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.286950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.286950 (E_RNA) where: Base-Base interactions energy: -25.336 where: short stacking energy: -25.336 Base-Backbone interact. energy: -0.068 local terms energy: -49.883265 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -91.834043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.834043 (E_RNA) where: Base-Base interactions energy: -31.953 where: short stacking energy: -26.570 Base-Backbone interact. energy: -0.432 local terms energy: -59.449760 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 0.340 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -240.754818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.754818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754818 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.080 local terms energy: -86.169975 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.541 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -242.271187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.271187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271187 (E_RNA) where: Base-Base interactions energy: -159.515 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.006 local terms energy: -82.750544 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.597 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: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -226.668241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.668241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.668241 (E_RNA) where: Base-Base interactions energy: -150.361 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.033 local terms energy: -76.273916 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -224.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170864 (E_RNA) where: Base-Base interactions energy: -141.804 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.068 local terms energy: -82.299219 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -20.741 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: 251 Temperature: 1.100000 Total energy: -221.231193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.231193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.231193 (E_RNA) where: Base-Base interactions energy: -142.290 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.001 local terms energy: -78.940348 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -217.187253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187253 (E_RNA) where: Base-Base interactions energy: -144.179 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.061 local terms energy: -72.948156 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -21.492 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -137.272743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.272743 (E_RNA) where: Base-Base interactions energy: -75.422 where: short stacking energy: -36.303 Base-Backbone interact. energy: -0.001 local terms energy: -61.849110 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -9.781 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -95.095750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.095750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095750 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.357 local terms energy: -58.240310 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -82.330322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.330322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.330322 (E_RNA) where: Base-Base interactions energy: -27.607 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.235 local terms energy: -54.488535 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -6.496 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -112.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601979 (E_RNA) where: Base-Base interactions energy: -61.927 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.230 local terms energy: -50.444690 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -4.778 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -243.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.948452 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.096 local terms energy: -85.626405 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -233.085228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.085228 (E_RNA) where: Base-Base interactions energy: -156.607 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.009 local terms energy: -76.469633 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -21.425 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -227.288952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.288952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288952 (E_RNA) where: Base-Base interactions energy: -151.354 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.001 local terms energy: -75.934670 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -10.767 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -220.700035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.700035 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -69.288 Base-Backbone interact. energy: -0.150 local terms energy: -76.247773 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -19.194 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -222.408047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.408047 (E_RNA) where: Base-Base interactions energy: -147.224 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.000 local terms energy: -75.183454 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -218.550333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.550333 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.009 local terms energy: -76.538533 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -100.203850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203850 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.109 local terms energy: -63.905379 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -130.014444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.014444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.014444 (E_RNA) where: Base-Base interactions energy: -79.692 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.045 local terms energy: -50.277574 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -3.798 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -81.212397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.212397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.212397 (E_RNA) where: Base-Base interactions energy: -29.634 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.389 local terms energy: -51.189933 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -4.760 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -93.423056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.423056 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.027 local terms energy: -50.687962 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -234.095695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.095695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.095695 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.031 local terms energy: -77.053207 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -236.094464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.094464 (E_RNA) where: Base-Base interactions energy: -155.438 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.027 local terms energy: -80.628569 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -226.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093831 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -74.614 Base-Backbone interact. energy: 1.235 local terms energy: -79.598975 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.476 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -226.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.085575 (E_RNA) where: Base-Base interactions energy: -150.329 where: short stacking energy: -71.408 Base-Backbone interact. energy: 0.174 local terms energy: -75.930007 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -227.115688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115688 (E_RNA) where: Base-Base interactions energy: -153.429 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.005 local terms energy: -73.681958 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -223.081275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081275 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.003 local terms energy: -76.120417 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -21.845 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -93.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135099 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.132 local terms energy: -53.387780 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -138.480913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.480913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.480913 (E_RNA) where: Base-Base interactions energy: -80.680 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.232 local terms energy: -57.569609 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -87.014879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.014879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.014879 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -29.037 Base-Backbone interact. energy: -0.127 local terms energy: -56.438674 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -5.770 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -77.904239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.904239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.904239 (E_RNA) where: Base-Base interactions energy: -20.078 where: short stacking energy: -20.078 Base-Backbone interact. energy: -0.114 local terms energy: -57.713004 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -1.688 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -235.865324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.865324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865324 (E_RNA) where: Base-Base interactions energy: -157.290 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.005 local terms energy: -78.570662 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -237.303620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303620 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.021 local terms energy: -75.223891 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -20.389 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -228.813129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.813129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.813129 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -69.344 Base-Backbone interact. energy: -0.002 local terms energy: -78.963756 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -21.819 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -221.725900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.725900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.725900 (E_RNA) where: Base-Base interactions energy: -147.385 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.034 local terms energy: -74.307648 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -215.383827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.383827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.383827 (E_RNA) where: Base-Base interactions energy: -138.516 where: short stacking energy: -69.942 Base-Backbone interact. energy: -0.071 local terms energy: -76.796944 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -22.987 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -207.681028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.681028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681028 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.096 local terms energy: -64.643546 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -150.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.532662 (E_RNA) where: Base-Base interactions energy: -90.656 where: short stacking energy: -34.470 Base-Backbone interact. energy: -0.239 local terms energy: -59.637130 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -80.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.482227 (E_RNA) where: Base-Base interactions energy: -31.115 where: short stacking energy: -24.717 Base-Backbone interact. energy: -0.255 local terms energy: -49.112003 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -3.376 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -86.185684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.185684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.185684 (E_RNA) where: Base-Base interactions energy: -32.333 where: short stacking energy: -26.688 Base-Backbone interact. energy: -0.173 local terms energy: -53.679890 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -3.096 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -95.000093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000093 (E_RNA) where: Base-Base interactions energy: -36.985 where: short stacking energy: -27.054 Base-Backbone interact. energy: 0.292 local terms energy: -58.306970 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -235.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.724122 (E_RNA) where: Base-Base interactions energy: -154.965 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.015 local terms energy: -80.744210 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.488 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: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -237.477410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477410 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.019 local terms energy: -85.650901 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -22.299 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -230.625264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.625264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.625264 (E_RNA) where: Base-Base interactions energy: -154.130 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.142 local terms energy: -76.352591 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -216.725453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725453 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.042 local terms energy: -73.042815 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -220.340629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.340629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.340629 (E_RNA) where: Base-Base interactions energy: -147.572 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.046 local terms energy: -72.722583 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -11.174 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -179.978408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978408 (E_RNA) where: Base-Base interactions energy: -116.688 where: short stacking energy: -48.748 Base-Backbone interact. energy: 1.363 local terms energy: -64.654188 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -179.580545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.580545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.580545 (E_RNA) where: Base-Base interactions energy: -117.764 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.008 local terms energy: -61.808490 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -89.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.185932 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.287 local terms energy: -54.688432 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -2.557 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -92.493269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.493269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.493269 (E_RNA) where: Base-Base interactions energy: -32.617 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.111 local terms energy: -59.765788 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -77.782823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.782823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.782823 (E_RNA) where: Base-Base interactions energy: -34.695 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.180 local terms energy: -42.907563 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -236.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594007 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -76.227 Base-Backbone interact. energy: -0.699 local terms energy: -83.014427 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -233.249194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.249194 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.521 local terms energy: -83.955436 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -217.020080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.020080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.020080 (E_RNA) where: Base-Base interactions energy: -140.383 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.131 local terms energy: -76.506069 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -17.703 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -226.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.209048 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.030 local terms energy: -70.329799 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -23.150 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -210.070092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.070092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.070092 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.096 local terms energy: -73.242193 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -21.127 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -224.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.793442 (E_RNA) where: Base-Base interactions energy: -147.831 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.278 local terms energy: -76.683926 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -185.672731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.672731 (E_RNA) where: Base-Base interactions energy: -119.331 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.107 local terms energy: -66.235187 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -12.272 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -81.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.998926 (E_RNA) where: Base-Base interactions energy: -29.779 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.197 local terms energy: -52.022587 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -77.449542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.449542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.449542 (E_RNA) where: Base-Base interactions energy: -24.759 where: short stacking energy: -22.081 Base-Backbone interact. energy: -0.358 local terms energy: -52.332056 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -72.731213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.731213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.731213 (E_RNA) where: Base-Base interactions energy: -23.675 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.243 local terms energy: -48.813392 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -2.351 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: 257 Temperature: 0.900000 Total energy: -232.602419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.602419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.602419 (E_RNA) where: Base-Base interactions energy: -152.731 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.085 local terms energy: -79.786382 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -20.365 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: 257 Temperature: 0.950000 Total energy: -232.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.245464 (E_RNA) where: Base-Base interactions energy: -158.250 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.011 local terms energy: -73.984510 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -229.793333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.793333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.793333 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -71.668 Base-Backbone interact. energy: -0.007 local terms energy: -76.811135 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -206.526216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.526216 (E_RNA) where: Base-Base interactions energy: -129.355 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.058 local terms energy: -77.112419 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -216.371924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.371924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371924 (E_RNA) where: Base-Base interactions energy: -141.036 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.061 local terms energy: -75.275444 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -211.241852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.241852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241852 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.024 local terms energy: -68.087928 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -210.891805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.891805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.891805 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.016 local terms energy: -70.496273 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -96.783989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.783989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783989 (E_RNA) where: Base-Base interactions energy: -37.645 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.004 local terms energy: -59.135078 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -77.156479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.156479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.156479 (E_RNA) where: Base-Base interactions energy: -22.660 where: short stacking energy: -21.689 Base-Backbone interact. energy: 0.481 local terms energy: -54.978143 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -78.551150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.551150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.551150 (E_RNA) where: Base-Base interactions energy: -24.880 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.133 local terms energy: -53.538569 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -11.762 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: 258 Temperature: 0.900000 Total energy: -234.135364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.135364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.135364 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.019 local terms energy: -81.573429 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -231.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373133 (E_RNA) where: Base-Base interactions energy: -152.869 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.083 local terms energy: -78.421346 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -224.872597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.872597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.872597 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.042 local terms energy: -73.563926 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -223.622482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.622482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.622482 (E_RNA) where: Base-Base interactions energy: -143.944 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.003 local terms energy: -79.676060 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -219.704890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.704890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.704890 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.023 local terms energy: -68.700818 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -210.404331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.404331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.404331 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.007 local terms energy: -74.602122 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -211.328937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328937 (E_RNA) where: Base-Base interactions energy: -132.241 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.115 local terms energy: -78.973161 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -21.258 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -97.327413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.327413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.327413 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -34.214 Base-Backbone interact. energy: -0.203 local terms energy: -62.910325 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -92.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.355594 (E_RNA) where: Base-Base interactions energy: -35.476 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.241 local terms energy: -56.638857 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: 0.179 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -74.516638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.516638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.516638 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -32.680 Base-Backbone interact. energy: -0.469 local terms energy: -40.199710 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -244.656659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656659 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.002 local terms energy: -87.152913 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.918 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -231.392808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392808 (E_RNA) where: Base-Base interactions energy: -152.227 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.014 local terms energy: -79.151288 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -230.783561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.783561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.783561 (E_RNA) where: Base-Base interactions energy: -152.164 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.089 local terms energy: -78.530627 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -226.894870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.894870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.894870 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.004 local terms energy: -71.914397 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -220.313087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.313087 (E_RNA) where: Base-Base interactions energy: -145.450 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.185 local terms energy: -74.678056 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -19.957 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -219.911315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.911315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.911315 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.001 local terms energy: -74.270971 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -204.674230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674230 (E_RNA) where: Base-Base interactions energy: -138.325 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.016 local terms energy: -66.333224 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -4.951 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -102.968059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.968059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.968059 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.186 local terms energy: -55.712959 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -8.720 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -5.643 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -81.057352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.057352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.057352 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -24.513 Base-Backbone interact. energy: 2.359 local terms energy: -49.357489 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -82.720866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.720866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.720866 (E_RNA) where: Base-Base interactions energy: -27.910 where: short stacking energy: -23.963 Base-Backbone interact. energy: -0.238 local terms energy: -54.573050 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.580 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -237.665271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.665271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.665271 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -76.156 Base-Backbone interact. energy: -0.048 local terms energy: -87.715704 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.131 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -237.911067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.911067 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.012 local terms energy: -77.986507 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -230.910110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.910110 (E_RNA) where: Base-Base interactions energy: -149.605 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.018 local terms energy: -81.287092 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -20.406 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: 260 Temperature: 1.050000 Total energy: -227.535747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.535747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.535747 (E_RNA) where: Base-Base interactions energy: -150.608 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.097 local terms energy: -76.830755 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -22.268 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -227.420267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.420267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.420267 (E_RNA) where: Base-Base interactions energy: -150.399 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.064 local terms energy: -76.957244 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -11.761 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -190.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.127175 (E_RNA) where: Base-Base interactions energy: -124.508 where: short stacking energy: -55.787 Base-Backbone interact. energy: 1.376 local terms energy: -66.995267 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -197.155364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.155364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.155364 (E_RNA) where: Base-Base interactions energy: -130.644 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.019 local terms energy: -66.492012 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -92.828399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.828399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.828399 (E_RNA) where: Base-Base interactions energy: -37.195 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.042 local terms energy: -55.590783 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -10.891 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -92.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.169393 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -27.293 Base-Backbone interact. energy: 1.959 local terms energy: -60.958685 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -94.947719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.947719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.947719 (E_RNA) where: Base-Base interactions energy: -36.529 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.509 local terms energy: -57.909829 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -8.721 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -237.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.011885 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -79.044 Base-Backbone interact. energy: -0.003 local terms energy: -80.057008 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -21.434 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -240.541292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.541292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.541292 (E_RNA) where: Base-Base interactions energy: -155.118 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.011 local terms energy: -85.411543 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -231.960205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.960205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.960205 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -75.600 Base-Backbone interact. energy: 0.485 local terms energy: -68.279711 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -21.007 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -232.173439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173439 (E_RNA) where: Base-Base interactions energy: -155.104 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.003 local terms energy: -77.066289 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -225.997758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.997758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.997758 (E_RNA) where: Base-Base interactions energy: -145.757 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.026 local terms energy: -80.214648 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.033 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -192.401382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.401382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.401382 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.144 local terms energy: -66.062555 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -10.777 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -146.632531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.632531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.632531 (E_RNA) where: Base-Base interactions energy: -91.366 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.480 local terms energy: -54.787224 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -86.340339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.340339 (E_RNA) where: Base-Base interactions energy: -33.517 where: short stacking energy: -33.246 Base-Backbone interact. energy: 0.374 local terms energy: -53.197418 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -6.880 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -76.269551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.269551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.269551 (E_RNA) where: Base-Base interactions energy: -26.092 where: short stacking energy: -22.280 Base-Backbone interact. energy: 0.039 local terms energy: -50.216936 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -83.441514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.441514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.441514 (E_RNA) where: Base-Base interactions energy: -35.425 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.080 local terms energy: -47.936793 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -2.448 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: 262 Temperature: 0.900000 Total energy: -243.585327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.585327 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.017 local terms energy: -84.125717 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -22.117 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -231.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962481 (E_RNA) where: Base-Base interactions energy: -156.070 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.005 local terms energy: -75.887440 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.536 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -228.901417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.901417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.901417 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.044 local terms energy: -86.807659 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -22.926 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -221.564920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.564920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.564920 (E_RNA) where: Base-Base interactions energy: -137.630 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.017 local terms energy: -83.917742 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -20.218 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -234.633455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.633455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.633455 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.007 local terms energy: -85.862192 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -198.132911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.132911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.132911 (E_RNA) where: Base-Base interactions energy: -131.671 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.105 local terms energy: -66.356829 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -143.340020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.340020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.340020 (E_RNA) where: Base-Base interactions energy: -77.948 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.411 local terms energy: -64.980651 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -8.163 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -93.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.643280 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -36.684 Base-Backbone interact. energy: -0.080 local terms energy: -56.879008 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -5.679 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -102.516495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.516495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.516495 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.153 local terms energy: -48.036469 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -2.026 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -78.702815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.702815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.702815 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -16.764 Base-Backbone interact. energy: -0.401 local terms energy: -43.427573 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -5.659 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -244.863412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.863412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.863412 (E_RNA) where: Base-Base interactions energy: -159.621 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.017 local terms energy: -85.225363 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -9.839 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -234.285668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.285668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.285668 (E_RNA) where: Base-Base interactions energy: -151.248 where: short stacking energy: -74.745 Base-Backbone interact. energy: -0.004 local terms energy: -83.033209 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -229.617075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.617075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.617075 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -73.382 Base-Backbone interact. energy: 0.336 local terms energy: -83.406288 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -216.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810541 (E_RNA) where: Base-Base interactions energy: -136.738 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.015 local terms energy: -80.057517 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -20.327 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -221.958513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.958513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958513 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.135 local terms energy: -70.793315 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -149.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.086178 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -56.058 Base-Backbone interact. energy: 0.799 local terms energy: -66.542272 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -13.166 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -172.659868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.659868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.659868 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.034 local terms energy: -56.408264 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -10.248 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -87.860816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.860816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.860816 (E_RNA) where: Base-Base interactions energy: -32.152 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.094 local terms energy: -55.614177 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -7.180 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -81.821060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.821060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.821060 (E_RNA) where: Base-Base interactions energy: -20.931 where: short stacking energy: -20.161 Base-Backbone interact. energy: 0.837 local terms energy: -61.726996 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -73.915458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.915458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.915458 (E_RNA) where: Base-Base interactions energy: -21.253 where: short stacking energy: -21.253 Base-Backbone interact. energy: -1.811 local terms energy: -50.852027 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -234.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306433 (E_RNA) where: Base-Base interactions energy: -151.588 where: short stacking energy: -72.708 Base-Backbone interact. energy: 0.130 local terms energy: -82.848586 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -232.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.056879 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.001 local terms energy: -73.627292 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -221.184836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184836 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -69.500 Base-Backbone interact. energy: 0.953 local terms energy: -77.889364 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -22.279 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -210.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.962705 (E_RNA) where: Base-Base interactions energy: -140.670 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.088 local terms energy: -70.204701 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -18.346 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -223.524471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.524471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524471 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.117 local terms energy: -76.934568 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -158.724985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.724985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.724985 (E_RNA) where: Base-Base interactions energy: -97.565 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.502 local terms energy: -60.657821 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -134.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.184718 (E_RNA) where: Base-Base interactions energy: -77.403 where: short stacking energy: -28.522 Base-Backbone interact. energy: -0.620 local terms energy: -56.161391 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -3.395 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -132.732378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.732378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.732378 (E_RNA) where: Base-Base interactions energy: -70.889 where: short stacking energy: -36.538 Base-Backbone interact. energy: 0.284 local terms energy: -62.128034 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -7.499 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -86.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.968259 (E_RNA) where: Base-Base interactions energy: -29.332 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.123 local terms energy: -57.513850 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -5.345 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -72.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.809505 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -19.272 Base-Backbone interact. energy: -0.008 local terms energy: -50.939114 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -241.846930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.846930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.846930 (E_RNA) where: Base-Base interactions energy: -158.299 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.009 local terms energy: -83.538761 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -231.763986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.763986 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.280 local terms energy: -80.716205 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -232.053372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.053372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053372 (E_RNA) where: Base-Base interactions energy: -147.327 where: short stacking energy: -69.460 Base-Backbone interact. energy: -0.001 local terms energy: -84.725132 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -22.723 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: 265 Temperature: 1.050000 Total energy: -225.580772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.580772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.580772 (E_RNA) where: Base-Base interactions energy: -150.817 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.009 local terms energy: -74.755249 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -217.445008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445008 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.051 local terms energy: -73.597463 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -9.108 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -143.205619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.205619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.205619 (E_RNA) where: Base-Base interactions energy: -74.362 where: short stacking energy: -33.274 Base-Backbone interact. energy: -0.107 local terms energy: -68.736571 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -5.248 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -140.467898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.467898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.467898 (E_RNA) where: Base-Base interactions energy: -84.726 where: short stacking energy: -42.334 Base-Backbone interact. energy: 0.721 local terms energy: -56.462880 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -9.323 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -96.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589358 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.208 local terms energy: -57.529535 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -105.245245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.245245 (E_RNA) where: Base-Base interactions energy: -60.021 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.226 local terms energy: -44.997477 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: 0.756 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -79.685317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.685317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.685317 (E_RNA) where: Base-Base interactions energy: -31.801 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.149 local terms energy: -47.735258 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -5.457 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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -237.578502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.578502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.578502 (E_RNA) where: Base-Base interactions energy: -158.303 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.047 local terms energy: -79.229120 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -240.625167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.625167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.625167 (E_RNA) where: Base-Base interactions energy: -158.117 where: short stacking energy: -74.126 Base-Backbone interact. energy: -0.047 local terms energy: -82.461807 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -228.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.453478 (E_RNA) where: Base-Base interactions energy: -153.404 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.026 local terms energy: -75.023858 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.723 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -228.294251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.294251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.294251 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.002 local terms energy: -76.765292 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -215.881337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881337 (E_RNA) where: Base-Base interactions energy: -142.222 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.002 local terms energy: -73.656912 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -18.986 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -153.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.887966 (E_RNA) where: Base-Base interactions energy: -89.466 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.082 local terms energy: -64.339461 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -128.485533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.485533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.485533 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -34.204 Base-Backbone interact. energy: -0.750 local terms energy: -63.046410 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -10.244 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -88.022300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.022300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.022300 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -28.768 Base-Backbone interact. energy: 0.139 local terms energy: -49.024173 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -2.754 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -82.706862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.706862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.706862 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.010 local terms energy: -53.436836 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -72.581073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.581073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.581073 (E_RNA) where: Base-Base interactions energy: -24.470 where: short stacking energy: -24.470 Base-Backbone interact. energy: -0.114 local terms energy: -47.997390 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.669 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -242.539856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.539856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.539856 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.006 local terms energy: -83.003564 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -237.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.939905 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.386 local terms energy: -81.139817 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.354 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -227.697906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.697906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.697906 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.006 local terms energy: -78.183476 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.323 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -219.103369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.103369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.103369 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.007 local terms energy: -75.017970 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -220.109939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.109939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.109939 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.067 local terms energy: -74.295527 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -165.104172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.104172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.104172 (E_RNA) where: Base-Base interactions energy: -96.516 where: short stacking energy: -49.662 Base-Backbone interact. energy: 0.127 local terms energy: -68.714768 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -14.865 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -160.087634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.087634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.087634 (E_RNA) where: Base-Base interactions energy: -94.131 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.091 local terms energy: -65.865407 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -103.059653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.059653 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -24.578 Base-Backbone interact. energy: 0.471 local terms energy: -58.718337 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.632 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -92.301111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.301111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.301111 (E_RNA) where: Base-Base interactions energy: -40.393 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.109 local terms energy: -51.799343 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.142 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -87.022349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.022349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.022349 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.207 local terms energy: -56.827511 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.394 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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -237.504261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504261 (E_RNA) where: Base-Base interactions energy: -151.997 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.314 local terms energy: -85.193185 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -234.816052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816052 (E_RNA) where: Base-Base interactions energy: -147.177 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.025 local terms energy: -87.613912 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -21.172 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -227.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.168670 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -69.105 Base-Backbone interact. energy: 0.390 local terms energy: -80.336285 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.635 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -224.068729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.068729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.068729 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.106 local terms energy: -74.688640 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -220.311411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.311411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.311411 (E_RNA) where: Base-Base interactions energy: -147.526 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.104 local terms energy: -72.680623 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -18.612 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -173.542406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.542406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.542406 (E_RNA) where: Base-Base interactions energy: -100.487 where: short stacking energy: -54.918 Base-Backbone interact. energy: -0.119 local terms energy: -72.935761 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -152.054911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.054911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.054911 (E_RNA) where: Base-Base interactions energy: -94.016 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.492 local terms energy: -57.547307 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -125.803730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.803730 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.146 local terms energy: -56.719930 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -114.283450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.283450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283450 (E_RNA) where: Base-Base interactions energy: -63.220 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.281 local terms energy: -50.782862 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -82.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.119572 (E_RNA) where: Base-Base interactions energy: -30.194 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.123 local terms energy: -51.802735 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -240.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817304 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.005 local terms energy: -85.251535 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -240.262256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.262256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262256 (E_RNA) where: Base-Base interactions energy: -159.983 where: short stacking energy: -80.900 Base-Backbone interact. energy: -0.011 local terms energy: -80.268433 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -21.366 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -231.910616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.910616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.910616 (E_RNA) where: Base-Base interactions energy: -144.803 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.033 local terms energy: -87.073877 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -15.000 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -225.446796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.446796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.446796 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.010 local terms energy: -79.539727 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -214.183257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.183257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.183257 (E_RNA) where: Base-Base interactions energy: -142.309 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.030 local terms energy: -71.844862 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -20.162 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -172.828804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.828804 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.199 local terms energy: -62.542905 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -13.327 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -143.951783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.951783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.951783 (E_RNA) where: Base-Base interactions energy: -85.288 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.130 local terms energy: -58.534022 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -7.440 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: 269 Temperature: 1.250000 Total energy: -146.091930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.091930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.091930 (E_RNA) where: Base-Base interactions energy: -86.270 where: short stacking energy: -43.279 Base-Backbone interact. energy: -0.100 local terms energy: -59.722103 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -83.582966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582966 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.088 local terms energy: -48.529835 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -6.543 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -93.951017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951017 (E_RNA) where: Base-Base interactions energy: -46.686 where: short stacking energy: -22.639 Base-Backbone interact. energy: -0.459 local terms energy: -46.806454 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -236.561701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.561701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.561701 (E_RNA) where: Base-Base interactions energy: -155.885 where: short stacking energy: -75.980 Base-Backbone interact. energy: 0.174 local terms energy: -80.851471 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -235.125850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.125850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.125850 (E_RNA) where: Base-Base interactions energy: -156.704 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.013 local terms energy: -78.409031 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.050 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -226.762510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.762510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.762510 (E_RNA) where: Base-Base interactions energy: -150.826 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.006 local terms energy: -75.929825 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -220.510662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.510662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.510662 (E_RNA) where: Base-Base interactions energy: -141.282 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.130 local terms energy: -79.098724 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -225.989688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.989688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.989688 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.029 local terms energy: -78.595135 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -146.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.663234 (E_RNA) where: Base-Base interactions energy: -90.627 where: short stacking energy: -41.202 Base-Backbone interact. energy: 1.299 local terms energy: -57.334852 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -136.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.472379 (E_RNA) where: Base-Base interactions energy: -71.829 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.164 local terms energy: -64.479655 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -136.899527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.899527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.899527 (E_RNA) where: Base-Base interactions energy: -72.951 where: short stacking energy: -42.228 Base-Backbone interact. energy: 0.377 local terms energy: -64.325538 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -82.467478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.467478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.467478 (E_RNA) where: Base-Base interactions energy: -28.304 where: short stacking energy: -22.658 Base-Backbone interact. energy: -0.125 local terms energy: -54.038186 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -79.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.321345 (E_RNA) where: Base-Base interactions energy: -25.390 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.169 local terms energy: -53.763023 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -5.367 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -236.372377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.372377 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.040 local terms energy: -85.177951 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.029 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -233.069443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069443 (E_RNA) where: Base-Base interactions energy: -152.751 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.245 local terms energy: -80.073382 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.591 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -229.927743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927743 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.004 local terms energy: -83.183120 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -227.691210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.691210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.691210 (E_RNA) where: Base-Base interactions energy: -150.891 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.027 local terms energy: -76.772895 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -20.761 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -226.245417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.245417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245417 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.242 local terms energy: -75.634369 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -135.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243893 (E_RNA) where: Base-Base interactions energy: -73.425 where: short stacking energy: -42.938 Base-Backbone interact. energy: -0.101 local terms energy: -61.718172 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -125.693220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693220 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.045 local terms energy: -54.943532 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -107.183759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183759 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -36.481 Base-Backbone interact. energy: 0.396 local terms energy: -54.211941 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -93.304909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.304909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.304909 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.237 local terms energy: -58.420654 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -79.237621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.237621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.237621 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.290 local terms energy: -48.054485 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -244.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170802 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -77.587 Base-Backbone interact. energy: -0.012 local terms energy: -82.627014 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -23.730 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -228.508393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.508393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.508393 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.004 local terms energy: -80.016089 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -232.230348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.230348 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.009 local terms energy: -85.974681 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -217.833300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.833300 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.053 local terms energy: -80.288510 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -15.985 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -215.018915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.018915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018915 (E_RNA) where: Base-Base interactions energy: -141.828 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.229 local terms energy: -72.962421 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -133.172718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172718 (E_RNA) where: Base-Base interactions energy: -69.725 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.051 local terms energy: -63.397317 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -11.137 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: 272 Temperature: 1.200000 Total energy: -140.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.289585 (E_RNA) where: Base-Base interactions energy: -77.185 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.146 local terms energy: -62.958459 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -141.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.313139 (E_RNA) where: Base-Base interactions energy: -85.103 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.157 local terms energy: -56.053484 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -6.362 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -82.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.818795 (E_RNA) where: Base-Base interactions energy: -37.774 where: short stacking energy: -28.026 Base-Backbone interact. energy: -1.312 local terms energy: -43.732179 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -8.053 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -73.290113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.290113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.290113 (E_RNA) where: Base-Base interactions energy: -23.115 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.081 local terms energy: -50.093928 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.334 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -243.040471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.040471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.040471 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -72.536 Base-Backbone interact. energy: 0.260 local terms energy: -83.253478 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -226.993445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993445 (E_RNA) where: Base-Base interactions energy: -149.769 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.001 local terms energy: -77.223207 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -17.580 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -226.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.025921 (E_RNA) where: Base-Base interactions energy: -148.780 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.116 local terms energy: -77.129808 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -221.420434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.420434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.420434 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -68.304 Base-Backbone interact. energy: 0.740 local terms energy: -77.653752 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -220.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.723745 (E_RNA) where: Base-Base interactions energy: -145.183 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.005 local terms energy: -75.535782 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -128.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.020327 (E_RNA) where: Base-Base interactions energy: -74.123 where: short stacking energy: -46.759 Base-Backbone interact. energy: 3.678 local terms energy: -57.575923 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -136.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.128889 (E_RNA) where: Base-Base interactions energy: -75.197 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.140 local terms energy: -60.791846 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -138.877305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.877305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.877305 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -41.104 Base-Backbone interact. energy: -0.316 local terms energy: -66.827010 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -99.035455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.035455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.035455 (E_RNA) where: Base-Base interactions energy: -34.694 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.105 local terms energy: -64.235906 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -81.288011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.288011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.288011 (E_RNA) where: Base-Base interactions energy: -27.086 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.212 local terms energy: -53.989424 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -5.050 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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -239.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237824 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -71.327 Base-Backbone interact. energy: -0.003 local terms energy: -80.486787 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.516 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -234.428226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.428226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.428226 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.003 local terms energy: -84.056428 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -226.520253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.520253 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.003 local terms energy: -77.101440 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -16.345 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -220.764424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.764424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764424 (E_RNA) where: Base-Base interactions energy: -140.652 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.002 local terms energy: -80.110243 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -20.769 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -223.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.392345 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.029 local terms energy: -79.388549 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.029 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -138.412761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.412761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.412761 (E_RNA) where: Base-Base interactions energy: -71.605 where: short stacking energy: -43.081 Base-Backbone interact. energy: -0.652 local terms energy: -66.155634 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -93.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.834663 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.813 local terms energy: -48.979081 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -123.787310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.787310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.787310 (E_RNA) where: Base-Base interactions energy: -69.651 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.637 local terms energy: -53.499858 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -6.048 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -95.526805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.526805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526805 (E_RNA) where: Base-Base interactions energy: -48.456 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.108 local terms energy: -46.962644 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -0.827 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -80.733185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.733185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.733185 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -29.493 Base-Backbone interact. energy: 0.493 local terms energy: -51.660127 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -238.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232443 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.002 local terms energy: -77.887793 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -22.714 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -238.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188447 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.004 local terms energy: -81.639270 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -228.637726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637726 (E_RNA) where: Base-Base interactions energy: -145.192 where: short stacking energy: -68.880 Base-Backbone interact. energy: -0.011 local terms energy: -83.434669 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -230.656011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.656011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.656011 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.000 local terms energy: -77.952927 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -225.546109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.546109 (E_RNA) where: Base-Base interactions energy: -149.048 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.169 local terms energy: -76.329318 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -127.784462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.784462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.784462 (E_RNA) where: Base-Base interactions energy: -65.988 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.260 local terms energy: -61.536509 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -9.846 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -92.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.765545 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -26.862 Base-Backbone interact. energy: 0.188 local terms energy: -50.237864 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -2.896 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -95.348792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.348792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.348792 (E_RNA) where: Base-Base interactions energy: -45.963 where: short stacking energy: -40.218 Base-Backbone interact. energy: -0.274 local terms energy: -49.111339 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -3.676 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: 275 Temperature: 1.300000 Total energy: -144.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527082 (E_RNA) where: Base-Base interactions energy: -102.145 where: short stacking energy: -43.577 Base-Backbone interact. energy: -0.065 local terms energy: -42.317585 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.347905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347905 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -39.436 Base-Backbone interact. energy: -0.265 local terms energy: -44.344343 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -7.711 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: 276 Temperature: 0.900000 Total energy: -232.548809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.548809 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.020 local terms energy: -82.603883 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -236.629932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.629932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629932 (E_RNA) where: Base-Base interactions energy: -151.661 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.218 local terms energy: -84.750613 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -22.083 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -231.481052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.481052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.481052 (E_RNA) where: Base-Base interactions energy: -152.290 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.003 local terms energy: -79.188474 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -219.703497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.703497 (E_RNA) where: Base-Base interactions energy: -138.753 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.019 local terms energy: -80.931859 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -18.430 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -223.633732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.633732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633732 (E_RNA) where: Base-Base interactions energy: -148.128 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.074 local terms energy: -75.432090 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -118.690324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690324 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.112 local terms energy: -55.140540 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.083 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -138.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.489545 (E_RNA) where: Base-Base interactions energy: -72.695 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.016 local terms energy: -65.777794 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -81.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.552555 (E_RNA) where: Base-Base interactions energy: -33.700 where: short stacking energy: -33.700 Base-Backbone interact. energy: -0.040 local terms energy: -47.812720 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -3.593 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -134.394698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.394698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.394698 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.225 local terms energy: -59.605746 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -137.876152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.876152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.876152 (E_RNA) where: Base-Base interactions energy: -81.527 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.525 local terms energy: -55.824239 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -7.856 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: 277 Temperature: 0.900000 Total energy: -239.662208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.662208 (E_RNA) where: Base-Base interactions energy: -151.244 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.002 local terms energy: -88.416227 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -23.098 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -229.547873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.547873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547873 (E_RNA) where: Base-Base interactions energy: -150.322 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.034 local terms energy: -79.192513 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.059 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: 277 Temperature: 1.000000 Total energy: -230.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425708 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -71.576 Base-Backbone interact. energy: -0.004 local terms energy: -84.071821 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -224.774549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.774549 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.130 local terms energy: -78.313281 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -229.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390039 (E_RNA) where: Base-Base interactions energy: -147.604 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.009 local terms energy: -81.776475 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -124.814615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.814615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.814615 (E_RNA) where: Base-Base interactions energy: -71.206 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.254 local terms energy: -53.354076 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -95.556393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.556393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.556393 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.157 local terms energy: -54.319466 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -154.957620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.957620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.957620 (E_RNA) where: Base-Base interactions energy: -91.795 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.182 local terms energy: -62.980033 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -88.402817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.402817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.402817 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.072 local terms energy: -52.628699 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -9.874 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -101.832147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.832147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.832147 (E_RNA) where: Base-Base interactions energy: -62.781 where: short stacking energy: -32.301 Base-Backbone interact. energy: 2.501 local terms energy: -41.552923 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -7.315 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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -237.957035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.957035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.957035 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.016 local terms energy: -85.729722 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -231.657195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.657195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.657195 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.019 local terms energy: -81.885828 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -218.844082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.844082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.844082 (E_RNA) where: Base-Base interactions energy: -145.700 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.050 local terms energy: -73.093510 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -16.726 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -219.432556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.432556 (E_RNA) where: Base-Base interactions energy: -146.238 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.060 local terms energy: -73.135132 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -20.517 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -216.504346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.504346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.504346 (E_RNA) where: Base-Base interactions energy: -140.128 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.014 local terms energy: -76.362065 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -130.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.117638 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.449 local terms energy: -59.523231 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -138.873756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.873756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.873756 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -34.042 Base-Backbone interact. energy: -0.301 local terms energy: -66.518242 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -85.702424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.702424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.702424 (E_RNA) where: Base-Base interactions energy: -29.688 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.145 local terms energy: -55.869345 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -89.430941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.430941 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.002 local terms energy: -57.382417 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -89.249785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.249785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.249785 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -35.779 Base-Backbone interact. energy: 1.548 local terms energy: -55.018678 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -232.927590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.927590 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.172 local terms energy: -78.498075 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -234.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.482976 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -75.217 Base-Backbone interact. energy: -0.003 local terms energy: -82.150145 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.361 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -232.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.626541 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.003 local terms energy: -82.085495 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -222.480493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480493 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.021 local terms energy: -77.912534 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -204.755894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.755894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755894 (E_RNA) where: Base-Base interactions energy: -133.882 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.078 local terms energy: -70.795741 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -137.456899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.456899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.456899 (E_RNA) where: Base-Base interactions energy: -73.396 where: short stacking energy: -47.382 Base-Backbone interact. energy: -0.159 local terms energy: -63.902031 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -135.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.819276 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.261 local terms energy: -59.661025 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -94.948027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948027 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.068 local terms energy: -57.153534 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -81.734469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.734469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.734469 (E_RNA) where: Base-Base interactions energy: -38.635 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.221 local terms energy: -42.879235 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -92.450140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.450140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450140 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.337 local terms energy: -39.422493 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -237.750387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.750387 (E_RNA) where: Base-Base interactions energy: -157.263 where: short stacking energy: -79.229 Base-Backbone interact. energy: -0.010 local terms energy: -80.476719 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -222.427291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.427291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.427291 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.007 local terms energy: -77.038132 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -229.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883184 (E_RNA) where: Base-Base interactions energy: -149.999 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.003 local terms energy: -79.880952 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -229.232059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.232059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.232059 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.001 local terms energy: -75.491441 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -21.346 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -222.541146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.541146 (E_RNA) where: Base-Base interactions energy: -142.059 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.002 local terms energy: -80.480256 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -126.188918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.188918 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.143 local terms energy: -47.890924 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -104.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.906288 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.091 local terms energy: -53.090862 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -124.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.120156 (E_RNA) where: Base-Base interactions energy: -72.704 where: short stacking energy: -43.426 Base-Backbone interact. energy: -0.142 local terms energy: -51.274780 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -86.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.772738 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.084 local terms energy: -49.419188 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -83.390940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.390940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.390940 (E_RNA) where: Base-Base interactions energy: -29.881 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.100 local terms energy: -53.410061 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -241.469103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.469103 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.012 local terms energy: -87.359450 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -228.647884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.647884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.647884 (E_RNA) where: Base-Base interactions energy: -153.761 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.010 local terms energy: -74.876488 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -10.614 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -220.630773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.630773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.630773 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -74.552 Base-Backbone interact. energy: 0.520 local terms energy: -76.911998 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -231.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.399346 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -70.782 Base-Backbone interact. energy: -0.088 local terms energy: -79.187931 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.901 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: 281 Temperature: 1.100000 Total energy: -215.212236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.212236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.212236 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.000 local terms energy: -81.331148 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -97.301402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.301402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.301402 (E_RNA) where: Base-Base interactions energy: -41.523 where: short stacking energy: -41.523 Base-Backbone interact. energy: 0.682 local terms energy: -56.460452 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -123.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.067697 (E_RNA) where: Base-Base interactions energy: -63.859 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.160 local terms energy: -59.048394 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -147.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.620264 (E_RNA) where: Base-Base interactions energy: -89.192 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.130 local terms energy: -58.298649 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -81.590086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.590086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.590086 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.050 local terms energy: -48.995327 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -88.859248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.859248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.859248 (E_RNA) where: Base-Base interactions energy: -32.407 where: short stacking energy: -23.001 Base-Backbone interact. energy: 2.174 local terms energy: -58.625952 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -236.393842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.393842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.393842 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.293 local terms energy: -80.873754 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -237.522193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.522193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522193 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.006 local terms energy: -81.880220 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -230.386858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.386858 (E_RNA) where: Base-Base interactions energy: -149.111 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.004 local terms energy: -81.271922 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -219.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.793461 (E_RNA) where: Base-Base interactions energy: -149.649 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.038 local terms energy: -70.107116 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -226.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.128156 (E_RNA) where: Base-Base interactions energy: -148.782 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.004 local terms energy: -77.342057 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -100.580305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.580305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.580305 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -37.816 Base-Backbone interact. energy: -0.072 local terms energy: -62.692565 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -10.495 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -156.347556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.347556 (E_RNA) where: Base-Base interactions energy: -93.280 where: short stacking energy: -45.612 Base-Backbone interact. energy: 0.231 local terms energy: -63.298594 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -122.833007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.833007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.833007 (E_RNA) where: Base-Base interactions energy: -63.649 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.089 local terms energy: -59.095036 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -92.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.391920 (E_RNA) where: Base-Base interactions energy: -32.834 where: short stacking energy: -32.834 Base-Backbone interact. energy: 0.443 local terms energy: -60.001105 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -88.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652712 (E_RNA) where: Base-Base interactions energy: -34.839 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.054 local terms energy: -53.759440 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -4.841 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -240.909134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.909134 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -75.179 Base-Backbone interact. energy: 0.204 local terms energy: -83.044052 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -22.410 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -227.048031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048031 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.027 local terms energy: -76.877028 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -231.867824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.867824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.867824 (E_RNA) where: Base-Base interactions energy: -157.091 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.352 local terms energy: -74.424973 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -224.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.629964 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.143 local terms energy: -83.829841 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -22.435 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -214.273006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273006 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.036 local terms energy: -76.082043 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -162.361688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.361688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.361688 (E_RNA) where: Base-Base interactions energy: -96.045 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.169 local terms energy: -66.147259 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -95.955764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955764 (E_RNA) where: Base-Base interactions energy: -38.401 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.176 local terms energy: -57.378963 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -84.983228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.983228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.983228 (E_RNA) where: Base-Base interactions energy: -32.814 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.004 local terms energy: -52.164498 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -3.237 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -113.733229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.733229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.733229 (E_RNA) where: Base-Base interactions energy: -58.476 where: short stacking energy: -30.476 Base-Backbone interact. energy: 1.000 local terms energy: -56.257918 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -4.626 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -77.645260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.645260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.645260 (E_RNA) where: Base-Base interactions energy: -26.293 where: short stacking energy: -20.196 Base-Backbone interact. energy: -0.168 local terms energy: -51.183605 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -9.551 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -234.144945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.144945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.144945 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.001 local terms energy: -83.670868 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -228.833896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.833896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.833896 (E_RNA) where: Base-Base interactions energy: -150.538 where: short stacking energy: -72.157 Base-Backbone interact. energy: -1.106 local terms energy: -77.190266 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -227.892870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.892870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.892870 (E_RNA) where: Base-Base interactions energy: -144.437 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.012 local terms energy: -83.443885 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -229.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.541294 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.002 local terms energy: -77.012375 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -219.858734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.858734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.858734 (E_RNA) where: Base-Base interactions energy: -139.149 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.043 local terms energy: -80.667264 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -19.011 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -180.421488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.421488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.421488 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.100 local terms energy: -62.497112 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -90.486055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.486055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.486055 (E_RNA) where: Base-Base interactions energy: -31.078 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.073 local terms energy: -59.334410 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -6.750 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -88.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.640791 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.028 local terms energy: -56.835450 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -83.291356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.291356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.291356 (E_RNA) where: Base-Base interactions energy: -27.917 where: short stacking energy: -19.664 Base-Backbone interact. energy: -0.194 local terms energy: -55.180159 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -0.229 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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -83.921889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.921889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.921889 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.106 local terms energy: -44.160663 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -240.464559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464559 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.021 local terms energy: -80.872305 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -236.442339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.442339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.442339 (E_RNA) where: Base-Base interactions energy: -155.435 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.010 local terms energy: -80.996768 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -232.867380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.867380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.867380 (E_RNA) where: Base-Base interactions energy: -153.727 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.011 local terms energy: -79.129409 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -23.165 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -226.257231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.257231 (E_RNA) where: Base-Base interactions energy: -145.273 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.014 local terms energy: -80.970166 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -229.344552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.344552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.344552 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.005 local terms energy: -80.770841 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -175.353489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.353489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.353489 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.067 local terms energy: -63.318085 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -96.924099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.924099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.924099 (E_RNA) where: Base-Base interactions energy: -37.901 where: short stacking energy: -35.713 Base-Backbone interact. energy: 0.764 local terms energy: -59.787120 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -91.533492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.533492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.533492 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -33.522 Base-Backbone interact. energy: -0.632 local terms energy: -57.379267 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -86.903717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.903717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.903717 (E_RNA) where: Base-Base interactions energy: -27.762 where: short stacking energy: -27.762 Base-Backbone interact. energy: -0.030 local terms energy: -59.111119 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -3.265 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -76.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.518511 (E_RNA) where: Base-Base interactions energy: -22.534 where: short stacking energy: -18.965 Base-Backbone interact. energy: -0.542 local terms energy: -53.441713 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -11.470 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: 286 Temperature: 0.900000 Total energy: -234.921332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.921332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.921332 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.002 local terms energy: -79.333132 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.266 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -240.372288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.372288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.372288 (E_RNA) where: Base-Base interactions energy: -158.986 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.013 local terms energy: -81.373934 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -23.447 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -232.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.357278 (E_RNA) where: Base-Base interactions energy: -153.985 where: short stacking energy: -74.545 Base-Backbone interact. energy: 1.125 local terms energy: -79.497568 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -218.222133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.222133 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -63.149 Base-Backbone interact. energy: -0.293 local terms energy: -77.737604 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -18.041 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: 286 Temperature: 1.100000 Total energy: -224.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.519390 (E_RNA) where: Base-Base interactions energy: -144.122 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.309 local terms energy: -80.089006 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -178.891810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.891810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.891810 (E_RNA) where: Base-Base interactions energy: -112.405 where: short stacking energy: -55.743 Base-Backbone interact. energy: -0.066 local terms energy: -66.421158 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -17.465 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -95.142115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.142115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.142115 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.122 local terms energy: -48.317197 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -5.677 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -10.029 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -88.900461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.900461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.900461 (E_RNA) where: Base-Base interactions energy: -38.992 where: short stacking energy: -38.992 Base-Backbone interact. energy: 0.563 local terms energy: -50.471212 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -4.586 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -93.477265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.477265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.477265 (E_RNA) where: Base-Base interactions energy: -32.759 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.220 local terms energy: -60.498143 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -4.048 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -92.677229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.677229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.677229 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.231 local terms energy: -61.091477 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -237.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236887 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.002 local terms energy: -79.301668 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -23.100 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: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -231.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.740868 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.010 local terms energy: -80.206565 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -224.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.868553 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.021 local terms energy: -79.352923 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -228.434864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.434864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.434864 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.003 local terms energy: -80.089969 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -222.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119854 (E_RNA) where: Base-Base interactions energy: -140.746 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.635 local terms energy: -80.739324 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.680 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -163.498751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.498751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.498751 (E_RNA) where: Base-Base interactions energy: -100.858 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.033 local terms energy: -62.608222 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -96.901080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.901080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.901080 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -36.135 Base-Backbone interact. energy: -0.083 local terms energy: -57.272383 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -83.579972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.579972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.579972 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -17.796 Base-Backbone interact. energy: 0.908 local terms energy: -48.702023 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -76.777456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.777456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.777456 (E_RNA) where: Base-Base interactions energy: -32.006 where: short stacking energy: -26.360 Base-Backbone interact. energy: -0.121 local terms energy: -44.650846 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -92.297707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.297707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.297707 (E_RNA) where: Base-Base interactions energy: -32.931 where: short stacking energy: -30.408 Base-Backbone interact. energy: -1.405 local terms energy: -57.961180 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -243.948087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.948087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.948087 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.002 local terms energy: -85.952217 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -241.584604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584604 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.001 local terms energy: -85.477973 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -227.166612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.166612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.166612 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -77.679 Base-Backbone interact. energy: -0.022 local terms energy: -81.346966 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -219.853505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.853505 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.047 local terms energy: -74.005156 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -231.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250827 (E_RNA) where: Base-Base interactions energy: -150.988 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.029 local terms energy: -80.233423 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -161.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.319332 (E_RNA) where: Base-Base interactions energy: -98.265 where: short stacking energy: -51.395 Base-Backbone interact. energy: 0.384 local terms energy: -63.438939 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -102.123402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.123402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.123402 (E_RNA) where: Base-Base interactions energy: -43.210 where: short stacking energy: -42.805 Base-Backbone interact. energy: -1.385 local terms energy: -57.528158 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -80.656199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.656199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.656199 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -22.529 Base-Backbone interact. energy: 1.224 local terms energy: -49.809495 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -95.617887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617887 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -33.642 Base-Backbone interact. energy: -0.158 local terms energy: -50.185870 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -0.026 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -81.773921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.773921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.773921 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -26.441 Base-Backbone interact. energy: -0.432 local terms energy: -46.410343 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -4.103 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -240.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.971222 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.002 local terms energy: -82.874644 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -22.580 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -237.164040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.164040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164040 (E_RNA) where: Base-Base interactions energy: -151.418 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.005 local terms energy: -85.740927 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -231.914629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.914629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.914629 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.100 local terms energy: -80.411882 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -223.833947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.833947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.833947 (E_RNA) where: Base-Base interactions energy: -146.675 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.012 local terms energy: -77.147217 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -218.268078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.268078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.268078 (E_RNA) where: Base-Base interactions energy: -141.668 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.002 local terms energy: -76.598676 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -8.202 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -181.186255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.186255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186255 (E_RNA) where: Base-Base interactions energy: -115.612 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.022 local terms energy: -65.552425 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -106.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.728294 (E_RNA) where: Base-Base interactions energy: -58.425 where: short stacking energy: -30.444 Base-Backbone interact. energy: -0.325 local terms energy: -47.978736 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -85.340008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340008 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.352 local terms energy: -48.370829 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -1.527 tors. eta vs tors. theta energy: 0.763 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: 289 Temperature: 1.300000 Total energy: -84.811656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.811656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.811656 (E_RNA) where: Base-Base interactions energy: -32.935 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.227 local terms energy: -51.649396 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -90.341086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.341086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.341086 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -32.590 Base-Backbone interact. energy: 1.097 local terms energy: -46.467490 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -239.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346511 (E_RNA) where: Base-Base interactions energy: -154.708 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.001 local terms energy: -84.636794 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -233.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004727 (E_RNA) where: Base-Base interactions energy: -156.976 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.004 local terms energy: -76.024663 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -19.828 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -221.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.901872 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.001 local terms energy: -78.564173 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -226.610387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.610387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.610387 (E_RNA) where: Base-Base interactions energy: -156.620 where: short stacking energy: -77.931 Base-Backbone interact. energy: 0.611 local terms energy: -70.602152 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.549 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -219.260468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.260468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.260468 (E_RNA) where: Base-Base interactions energy: -140.647 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.003 local terms energy: -78.610195 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.733 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -206.973709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.973709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973709 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -61.897 Base-Backbone interact. energy: 0.050 local terms energy: -73.303571 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -19.530 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -89.313600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.313600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.313600 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.836 local terms energy: -50.320761 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: 0.661 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -88.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.562522 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -41.021 Base-Backbone interact. energy: -0.064 local terms energy: -47.477291 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -84.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.506147 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.157 local terms energy: -36.867742 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: 6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -78.716836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.716836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.716836 (E_RNA) where: Base-Base interactions energy: -25.102 where: short stacking energy: -25.102 Base-Backbone interact. energy: 1.628 local terms energy: -55.242991 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 1.046 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -238.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.501345 (E_RNA) where: Base-Base interactions energy: -158.107 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.001 local terms energy: -80.393395 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.175 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -231.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.232133 (E_RNA) where: Base-Base interactions energy: -151.357 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.015 local terms energy: -79.859921 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -233.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.557606 (E_RNA) where: Base-Base interactions energy: -146.008 where: short stacking energy: -71.728 Base-Backbone interact. energy: 0.324 local terms energy: -87.873451 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -226.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.539308 (E_RNA) where: Base-Base interactions energy: -145.189 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.005 local terms energy: -81.345691 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -208.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.738143 (E_RNA) where: Base-Base interactions energy: -132.577 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.306 local terms energy: -75.855257 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -13.709 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -211.023206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.023206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.023206 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.330 local terms energy: -71.493632 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -98.645482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.645482 (E_RNA) where: Base-Base interactions energy: -46.064 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.151 local terms energy: -52.430547 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -8.561 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -86.260679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.260679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.260679 (E_RNA) where: Base-Base interactions energy: -36.261 where: short stacking energy: -32.909 Base-Backbone interact. energy: 0.788 local terms energy: -50.786995 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -91.116513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.116513 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.075 local terms energy: -55.921545 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -81.675345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.675345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.675345 (E_RNA) where: Base-Base interactions energy: -27.881 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.007 local terms energy: -53.787582 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -7.422 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -235.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.528037 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.067 local terms energy: -81.044709 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.735 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -231.625469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625469 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.285 local terms energy: -87.484964 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -23.345 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -226.852578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852578 (E_RNA) where: Base-Base interactions energy: -144.992 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.006 local terms energy: -81.853696 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.864 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -230.197460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.197460 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.047 local terms energy: -81.777798 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -227.847506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847506 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.065 local terms energy: -76.107475 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -213.487397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.487397 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.139 local terms energy: -72.594105 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -94.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.692202 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.145 local terms energy: -60.533945 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -9.267 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -82.772431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.772431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.772431 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -23.808 Base-Backbone interact. energy: 3.290 local terms energy: -49.165608 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: 5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -75.594452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.594452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.594452 (E_RNA) where: Base-Base interactions energy: -23.621 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.012 local terms energy: -51.961201 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -77.377832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.377832 (E_RNA) where: Base-Base interactions energy: -27.770 where: short stacking energy: -28.270 Base-Backbone interact. energy: 5.304 local terms energy: -54.911723 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -2.808 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -241.352923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.352923 (E_RNA) where: Base-Base interactions energy: -153.429 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.000 local terms energy: -87.923957 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -231.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808201 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.051 local terms energy: -74.929824 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -230.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.429362 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.001 local terms energy: -79.478972 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.031 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -228.063970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.063970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.063970 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.002 local terms energy: -79.804385 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -217.786233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.786233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786233 (E_RNA) where: Base-Base interactions energy: -142.723 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.002 local terms energy: -75.061456 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -210.173794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.173794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.173794 (E_RNA) where: Base-Base interactions energy: -136.391 where: short stacking energy: -57.629 Base-Backbone interact. energy: 0.214 local terms energy: -73.996801 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -100.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.581190 (E_RNA) where: Base-Base interactions energy: -51.719 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.159 local terms energy: -48.702928 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -91.001235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.001235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.001235 (E_RNA) where: Base-Base interactions energy: -30.901 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.112 local terms energy: -59.987799 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -78.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.557041 (E_RNA) where: Base-Base interactions energy: -31.687 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.093 local terms energy: -46.777807 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -4.714 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -84.146996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.146996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.146996 (E_RNA) where: Base-Base interactions energy: -28.234 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.106 local terms energy: -55.807743 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -239.147187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.147187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.147187 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -73.452 Base-Backbone interact. energy: 0.307 local terms energy: -81.719260 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -236.581820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.581820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581820 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -70.277 Base-Backbone interact. energy: 1.443 local terms energy: -84.313743 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -235.919131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.919131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.919131 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.003 local terms energy: -82.752328 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.463 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -229.291004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.291004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.291004 (E_RNA) where: Base-Base interactions energy: -155.570 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.019 local terms energy: -73.701749 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -21.455 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -226.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.235413 (E_RNA) where: Base-Base interactions energy: -150.628 where: short stacking energy: -71.986 Base-Backbone interact. energy: 0.278 local terms energy: -75.885042 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -217.874123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.874123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.874123 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -73.754 Base-Backbone interact. energy: 0.936 local terms energy: -70.901586 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -12.069 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -105.042292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.042292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.042292 (E_RNA) where: Base-Base interactions energy: -44.247 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.008 local terms energy: -60.786763 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -92.203109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.203109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.203109 (E_RNA) where: Base-Base interactions energy: -46.383 where: short stacking energy: -37.728 Base-Backbone interact. energy: -0.864 local terms energy: -44.955964 where: bonds (distance) C4'-P energy: -9.019 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -96.968323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.968323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.968323 (E_RNA) where: Base-Base interactions energy: -55.345 where: short stacking energy: -27.807 Base-Backbone interact. energy: 0.054 local terms energy: -41.677201 where: bonds (distance) C4'-P energy: -5.110 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -92.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.292362 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -34.382 Base-Backbone interact. energy: 0.294 local terms energy: -58.666811 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -12.230 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -240.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.428688 (E_RNA) where: Base-Base interactions energy: -162.495 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.076 local terms energy: -77.857792 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -8.841 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -229.581957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.581957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.581957 (E_RNA) where: Base-Base interactions energy: -146.003 where: short stacking energy: -68.848 Base-Backbone interact. energy: -0.494 local terms energy: -83.084805 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -11.995 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -223.943434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.943434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.943434 (E_RNA) where: Base-Base interactions energy: -142.212 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.002 local terms energy: -81.729918 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.368 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -227.768810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.768810 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -67.804 Base-Backbone interact. energy: 0.586 local terms energy: -80.667195 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -227.568503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.568503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.568503 (E_RNA) where: Base-Base interactions energy: -149.159 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.013 local terms energy: -78.396719 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -221.320555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320555 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.011 local terms energy: -70.159622 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.406 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -96.264277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.264277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.264277 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -36.226 Base-Backbone interact. energy: 0.001 local terms energy: -52.327854 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -115.544966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.544966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.544966 (E_RNA) where: Base-Base interactions energy: -59.093 where: short stacking energy: -33.795 Base-Backbone interact. energy: 0.922 local terms energy: -57.374143 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -9.022 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -77.001018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.001018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.001018 (E_RNA) where: Base-Base interactions energy: -15.870 where: short stacking energy: -15.429 Base-Backbone interact. energy: -0.264 local terms energy: -60.867249 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.627 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -90.887958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.887958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.887958 (E_RNA) where: Base-Base interactions energy: -33.635 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.148 local terms energy: -57.105156 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -9.394 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -239.166184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.166184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.166184 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.001 local terms energy: -81.953953 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -237.378391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.378391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.378391 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.006 local terms energy: -76.542391 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -232.956201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.956201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.956201 (E_RNA) where: Base-Base interactions energy: -154.176 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.002 local terms energy: -78.778913 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -7.921 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -231.451584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451584 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.044 local terms energy: -80.890603 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -217.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621583 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.015 local terms energy: -72.219688 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -216.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493895 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.035 local terms energy: -76.727086 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -19.407 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -98.641643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.641643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.641643 (E_RNA) where: Base-Base interactions energy: -35.013 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.021 local terms energy: -63.607274 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -92.796245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.796245 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.084 local terms energy: -53.990714 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -85.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.591045 (E_RNA) where: Base-Base interactions energy: -31.469 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.933 local terms energy: -53.188672 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -72.097329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.097329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.097329 (E_RNA) where: Base-Base interactions energy: -28.908 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.298 local terms energy: -42.890424 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -243.523746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523746 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.053 local terms energy: -84.059338 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -19.867 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -237.528673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.528673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.528673 (E_RNA) where: Base-Base interactions energy: -153.442 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.008 local terms energy: -84.078160 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -22.110 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -225.530446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.530446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.530446 (E_RNA) where: Base-Base interactions energy: -145.720 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.006 local terms energy: -79.804582 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -21.897 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -229.999401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.999401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.999401 (E_RNA) where: Base-Base interactions energy: -151.849 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.007 local terms energy: -78.142671 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -217.147362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.147362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.147362 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.003 local terms energy: -73.500960 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -209.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534274 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.007 local terms energy: -70.904385 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -99.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.511222 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.529 local terms energy: -51.334129 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -5.834 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -88.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.379945 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.064 local terms energy: -53.261215 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -116.726389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.726389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726389 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -42.939 Base-Backbone interact. energy: -0.008 local terms energy: -48.810057 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -7.368 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -101.191925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.191925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.191925 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -31.768 Base-Backbone interact. energy: -1.063 local terms energy: -35.270685 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -1.014 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -241.105735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105735 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.023 local terms energy: -78.248903 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -236.300570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300570 (E_RNA) where: Base-Base interactions energy: -158.039 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.291 local terms energy: -77.970524 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -21.366 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -228.297572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297572 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.030 local terms energy: -82.190911 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -226.972562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.972562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.972562 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.029 local terms energy: -76.480915 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -224.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.344052 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.012 local terms energy: -74.791085 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -9.185 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -206.260926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.260926 (E_RNA) where: Base-Base interactions energy: -133.594 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.004 local terms energy: -72.663343 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -20.115 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -100.244910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.244910 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.200 local terms energy: -58.053687 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -155.145531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.145531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.145531 (E_RNA) where: Base-Base interactions energy: -99.164 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.199 local terms energy: -55.782198 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -7.394 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -105.862441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.862441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.862441 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.768 local terms energy: -54.001682 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -113.712657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.712657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.712657 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -25.965 Base-Backbone interact. energy: -0.441 local terms energy: -57.262232 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -235.420009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.420009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.420009 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.004 local terms energy: -82.703066 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -20.359 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -232.658516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.658516 (E_RNA) where: Base-Base interactions energy: -148.277 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.049 local terms energy: -84.332425 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -226.913449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.913449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.913449 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.033 local terms energy: -76.537363 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -19.212 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -233.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882755 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.001 local terms energy: -79.376069 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -13.408 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -222.166312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.166312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.166312 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.257 local terms energy: -74.986389 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -220.241788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.241788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.241788 (E_RNA) where: Base-Base interactions energy: -140.604 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.002 local terms energy: -79.636009 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -92.857275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857275 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.261 local terms energy: -64.176056 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -9.415 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -130.373975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.373975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.373975 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.090 local terms energy: -50.144715 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -83.402864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.402864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.402864 (E_RNA) where: Base-Base interactions energy: -27.551 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.244 local terms energy: -55.607998 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -80.842537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.842537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.842537 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.040 local terms energy: -45.783313 where: bonds (distance) C4'-P energy: -7.225 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -3.272 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -247.446309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.446309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.446309 (E_RNA) where: Base-Base interactions energy: -169.249 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.001 local terms energy: -78.196489 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -236.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.143964 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.227 local terms energy: -84.030360 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -235.369752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.369752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.369752 (E_RNA) where: Base-Base interactions energy: -153.834 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.415 local terms energy: -81.120979 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -22.701 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: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -220.795869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.795869 (E_RNA) where: Base-Base interactions energy: -144.384 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.066 local terms energy: -76.345068 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -226.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.750972 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.002 local terms energy: -72.963643 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.881 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -213.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911481 (E_RNA) where: Base-Base interactions energy: -135.947 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.028 local terms energy: -77.936473 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.603 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: 300 Temperature: 1.200000 Total energy: -147.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.547874 (E_RNA) where: Base-Base interactions energy: -89.248 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.211 local terms energy: -58.089189 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -9.652 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -81.667719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.667719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.667719 (E_RNA) where: Base-Base interactions energy: -27.953 where: short stacking energy: -27.953 Base-Backbone interact. energy: -0.027 local terms energy: -53.688002 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -2.230 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -84.220608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220608 (E_RNA) where: Base-Base interactions energy: -28.770 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.136 local terms energy: -55.315310 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -72.431532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.431532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.431532 (E_RNA) where: Base-Base interactions energy: -23.910 where: short stacking energy: -21.359 Base-Backbone interact. energy: -0.023 local terms energy: -48.498864 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -242.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.091115 (E_RNA) where: Base-Base interactions energy: -156.976 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.355 local terms energy: -84.760257 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -22.939 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -235.406655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.406655 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.001 local terms energy: -79.554754 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -235.751584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.751584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.751584 (E_RNA) where: Base-Base interactions energy: -150.891 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.271 local terms energy: -84.590116 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -227.178494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.178494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178494 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.036 local terms energy: -73.335749 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -9.904 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -195.514160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.514160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.514160 (E_RNA) where: Base-Base interactions energy: -121.478 where: short stacking energy: -52.563 Base-Backbone interact. energy: 0.198 local terms energy: -74.234175 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -213.302987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.302987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.302987 (E_RNA) where: Base-Base interactions energy: -144.841 where: short stacking energy: -68.025 Base-Backbone interact. energy: 0.600 local terms energy: -69.062728 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -19.737 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -131.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.169594 (E_RNA) where: Base-Base interactions energy: -74.258 where: short stacking energy: -35.322 Base-Backbone interact. energy: -0.469 local terms energy: -56.442825 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -94.690429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690429 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -29.771 Base-Backbone interact. energy: 1.181 local terms energy: -59.668566 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -86.251971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.251971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.251971 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -25.502 Base-Backbone interact. energy: 2.597 local terms energy: -47.983977 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -79.378462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.378462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.378462 (E_RNA) where: Base-Base interactions energy: -35.044 where: short stacking energy: -28.686 Base-Backbone interact. energy: -0.013 local terms energy: -44.320963 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -1.038 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -240.449706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.449706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.449706 (E_RNA) where: Base-Base interactions energy: -157.150 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.007 local terms energy: -83.293432 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.119 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -235.291418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.291418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.291418 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.019 local terms energy: -83.534510 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.821 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -230.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.808314 (E_RNA) where: Base-Base interactions energy: -155.221 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.029 local terms energy: -75.557722 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.521 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -220.842788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.842788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.842788 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.009 local terms energy: -76.201948 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.888 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -219.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.631930 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.007 local terms energy: -71.568661 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -214.160517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.160517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160517 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.055 local terms energy: -72.772481 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -19.305 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -136.029419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.029419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.029419 (E_RNA) where: Base-Base interactions energy: -68.924 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.505 local terms energy: -66.599796 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -85.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.766240 (E_RNA) where: Base-Base interactions energy: -35.775 where: short stacking energy: -35.775 Base-Backbone interact. energy: -0.277 local terms energy: -49.713385 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -4.074 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -86.212592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.212592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.212592 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -25.673 Base-Backbone interact. energy: -0.121 local terms energy: -49.816791 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -83.205593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.205593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.205593 (E_RNA) where: Base-Base interactions energy: -24.372 where: short stacking energy: -22.170 Base-Backbone interact. energy: -0.203 local terms energy: -58.630065 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -0.422 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -235.483644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.483644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.483644 (E_RNA) where: Base-Base interactions energy: -152.467 where: short stacking energy: -74.555 Base-Backbone interact. energy: 1.046 local terms energy: -84.062358 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -231.097602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097602 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -74.817 Base-Backbone interact. energy: -0.002 local terms energy: -81.986647 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -227.134695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.134695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.134695 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.004 local terms energy: -75.675792 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -8.263 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -233.828848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.828848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828848 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.011 local terms energy: -81.150211 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -23.754 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -225.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.158669 (E_RNA) where: Base-Base interactions energy: -147.711 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.000 local terms energy: -77.447504 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -214.441446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.441446 (E_RNA) where: Base-Base interactions energy: -136.812 where: short stacking energy: -65.166 Base-Backbone interact. energy: -0.004 local terms energy: -77.625650 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -128.369687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369687 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -40.267 Base-Backbone interact. energy: 1.507 local terms energy: -55.231718 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -81.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.549760 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -20.209 Base-Backbone interact. energy: -0.276 local terms energy: -48.289747 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: 2.186 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -106.240121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.240121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240121 (E_RNA) where: Base-Base interactions energy: -61.464 where: short stacking energy: -32.549 Base-Backbone interact. energy: 4.788 local terms energy: -49.563917 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -88.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.648457 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -38.036 Base-Backbone interact. energy: 0.395 local terms energy: -51.007543 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -3.926 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -238.914051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.914051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914051 (E_RNA) where: Base-Base interactions energy: -157.484 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.004 local terms energy: -81.426459 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -236.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880054 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.014 local terms energy: -80.642261 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -21.722 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -228.875357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.875357 (E_RNA) where: Base-Base interactions energy: -150.695 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.419 local terms energy: -78.599839 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -215.020322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020322 (E_RNA) where: Base-Base interactions energy: -139.147 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.095 local terms energy: -75.777879 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -207.333557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333557 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.387 local terms energy: -67.748468 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -17.089 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -214.108643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.108643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.108643 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.161 local terms energy: -69.397779 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -111.363404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.363404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.363404 (E_RNA) where: Base-Base interactions energy: -55.583 where: short stacking energy: -35.999 Base-Backbone interact. energy: -0.305 local terms energy: -55.475172 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -131.937453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.937453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.937453 (E_RNA) where: Base-Base interactions energy: -76.690 where: short stacking energy: -38.236 Base-Backbone interact. energy: -0.547 local terms energy: -54.700609 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -95.442801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442801 (E_RNA) where: Base-Base interactions energy: -47.470 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.511 local terms energy: -47.461001 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -7.374 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -81.868109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.868109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.868109 (E_RNA) where: Base-Base interactions energy: -35.520 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.242 local terms energy: -46.106561 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -232.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411421 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.017 local terms energy: -77.727516 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -241.818549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.818549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.818549 (E_RNA) where: Base-Base interactions energy: -157.520 where: short stacking energy: -79.485 Base-Backbone interact. energy: 0.001 local terms energy: -84.299674 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -24.618 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: 305 Temperature: 1.000000 Total energy: -230.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.471432 (E_RNA) where: Base-Base interactions energy: -150.973 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.035 local terms energy: -79.463511 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -223.988288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.988288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.988288 (E_RNA) where: Base-Base interactions energy: -142.811 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.029 local terms energy: -81.148388 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -227.378246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.378246 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.006 local terms energy: -81.082616 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -226.624616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.624616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.624616 (E_RNA) where: Base-Base interactions energy: -147.654 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.007 local terms energy: -78.963723 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -97.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906288 (E_RNA) where: Base-Base interactions energy: -37.995 where: short stacking energy: -31.263 Base-Backbone interact. energy: -0.052 local terms energy: -59.858378 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -8.479 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -128.409322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.409322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.409322 (E_RNA) where: Base-Base interactions energy: -69.369 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.710 local terms energy: -58.330304 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -12.300 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: 305 Temperature: 1.300000 Total energy: -75.577682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.577682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.577682 (E_RNA) where: Base-Base interactions energy: -27.497 where: short stacking energy: -16.014 Base-Backbone interact. energy: -0.404 local terms energy: -47.676349 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: 5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -86.786859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.786859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.786859 (E_RNA) where: Base-Base interactions energy: -32.086 where: short stacking energy: -32.086 Base-Backbone interact. energy: 0.580 local terms energy: -55.281411 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -241.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.017162 (E_RNA) where: Base-Base interactions energy: -156.575 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.013 local terms energy: -84.429030 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -232.449134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.449134 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.454 local terms energy: -83.097628 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.833 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -233.679880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.679880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679880 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.512 local terms energy: -83.048056 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -228.109400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.109400 (E_RNA) where: Base-Base interactions energy: -153.324 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.002 local terms energy: -74.783335 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.670 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -215.047646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.047646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.047646 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.005 local terms energy: -67.693835 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -11.602 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -215.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434064 (E_RNA) where: Base-Base interactions energy: -140.775 where: short stacking energy: -69.119 Base-Backbone interact. energy: 2.558 local terms energy: -77.217232 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -141.371031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.371031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.371031 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -39.012 Base-Backbone interact. energy: -0.319 local terms energy: -57.649310 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -7.324 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -85.864511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864511 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -31.081 Base-Backbone interact. energy: -0.045 local terms energy: -51.584074 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -3.297 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -83.079167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079167 (E_RNA) where: Base-Base interactions energy: -37.405 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.215 local terms energy: -45.459062 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -0.306 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -81.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783816 (E_RNA) where: Base-Base interactions energy: -40.731 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.657 local terms energy: -40.395112 where: bonds (distance) C4'-P energy: -5.958 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -234.867386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867386 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -75.123 Base-Backbone interact. energy: -0.043 local terms energy: -79.049479 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -21.315 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -240.575115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.575115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.575115 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.041 local terms energy: -81.151890 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -21.503 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -234.520528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.520528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.520528 (E_RNA) where: Base-Base interactions energy: -153.438 where: short stacking energy: -73.712 Base-Backbone interact. energy: -0.043 local terms energy: -81.039596 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -220.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465132 (E_RNA) where: Base-Base interactions energy: -143.156 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.003 local terms energy: -77.305886 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -9.480 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -228.757515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757515 (E_RNA) where: Base-Base interactions energy: -154.909 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.010 local terms energy: -73.838713 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -223.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.218764 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -70.858 Base-Backbone interact. energy: -0.002 local terms energy: -78.765064 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -23.492 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -144.952371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.952371 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.222 local terms energy: -56.571889 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -89.261857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.261857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.261857 (E_RNA) where: Base-Base interactions energy: -31.880 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.011 local terms energy: -57.371273 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -82.639330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.639330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.639330 (E_RNA) where: Base-Base interactions energy: -20.442 where: short stacking energy: -20.184 Base-Backbone interact. energy: -0.174 local terms energy: -62.023102 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -2.246 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -78.267340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.267340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.267340 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -29.697 Base-Backbone interact. energy: -0.218 local terms energy: -47.838063 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -240.154941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.154941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.154941 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.009 local terms energy: -85.995029 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.583 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -235.959458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.959458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.959458 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -71.058 Base-Backbone interact. energy: -0.011 local terms energy: -78.870091 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -20.379 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -235.200995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.200995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.200995 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -75.475 Base-Backbone interact. energy: -0.004 local terms energy: -79.551066 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -221.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.326771 (E_RNA) where: Base-Base interactions energy: -140.243 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.309 local terms energy: -80.775369 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -222.140776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.140776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.140776 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.005 local terms energy: -77.917376 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -22.867 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -216.291733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291733 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -64.818 Base-Backbone interact. energy: 0.036 local terms energy: -75.921541 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.534 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: 308 Temperature: 1.200000 Total energy: -158.398254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.398254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.398254 (E_RNA) where: Base-Base interactions energy: -93.021 where: short stacking energy: -47.007 Base-Backbone interact. energy: 1.102 local terms energy: -66.480126 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -85.838577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.838577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.838577 (E_RNA) where: Base-Base interactions energy: -26.350 where: short stacking energy: -23.737 Base-Backbone interact. energy: -0.392 local terms energy: -59.097449 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -92.622277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.622277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.622277 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -21.191 Base-Backbone interact. energy: -0.232 local terms energy: -46.783949 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -84.616750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.616750 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.002 local terms energy: -57.586441 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -235.812884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812884 (E_RNA) where: Base-Base interactions energy: -160.349 where: short stacking energy: -79.429 Base-Backbone interact. energy: -0.016 local terms energy: -75.447477 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -228.820124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.820124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.820124 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.009 local terms energy: -72.739724 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -227.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.721536 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.002 local terms energy: -84.790557 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -222.474393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.474393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.474393 (E_RNA) where: Base-Base interactions energy: -143.219 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.104 local terms energy: -79.152157 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -221.591925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591925 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -73.210 Base-Backbone interact. energy: -0.001 local terms energy: -71.824320 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -21.379 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: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -208.552942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.552942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.552942 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -58.421 Base-Backbone interact. energy: 0.752 local terms energy: -77.641060 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -218.968065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.968065 (E_RNA) where: Base-Base interactions energy: -143.437 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.003 local terms energy: -75.528255 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -93.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.046301 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.129 local terms energy: -52.927842 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.001 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -92.861353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.861353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.861353 (E_RNA) where: Base-Base interactions energy: -44.265 where: short stacking energy: -22.223 Base-Backbone interact. energy: 0.779 local terms energy: -49.374828 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -84.737526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.737526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.737526 (E_RNA) where: Base-Base interactions energy: -35.029 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.036 local terms energy: -49.672743 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -237.336740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.336740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.336740 (E_RNA) where: Base-Base interactions energy: -158.484 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.015 local terms energy: -78.837597 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -22.435 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -240.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.358018 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.011 local terms energy: -87.623101 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -12.464 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: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -233.275858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.275858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.275858 (E_RNA) where: Base-Base interactions energy: -152.914 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.093 local terms energy: -80.268682 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -10.718 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -232.996844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.996844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996844 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.003 local terms energy: -76.982932 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.784 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -217.879650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.879650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879650 (E_RNA) where: Base-Base interactions energy: -149.516 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.100 local terms energy: -68.264332 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -215.030795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.030795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.030795 (E_RNA) where: Base-Base interactions energy: -141.255 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.028 local terms energy: -73.747266 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -208.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.074950 (E_RNA) where: Base-Base interactions energy: -137.295 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.106 local terms energy: -70.674173 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.040 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -79.772405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.772405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.772405 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -29.285 Base-Backbone interact. energy: 1.285 local terms energy: -48.915242 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -0.085 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -99.230693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.230693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.230693 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -19.372 Base-Backbone interact. energy: -0.202 local terms energy: -55.704087 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -77.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.806126 (E_RNA) where: Base-Base interactions energy: -32.410 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.107 local terms energy: -45.289382 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -233.813234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.813234 (E_RNA) where: Base-Base interactions energy: -157.945 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.001 local terms energy: -75.867438 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.731 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -234.035444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.035444 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -73.580 Base-Backbone interact. energy: -0.007 local terms energy: -85.927418 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -231.476140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.476140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.476140 (E_RNA) where: Base-Base interactions energy: -155.080 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.012 local terms energy: -76.383626 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -225.746937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.746937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.746937 (E_RNA) where: Base-Base interactions energy: -153.179 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.077 local terms energy: -72.491693 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -8.810 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -217.102894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102894 (E_RNA) where: Base-Base interactions energy: -146.248 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.010 local terms energy: -70.844958 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -217.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.538773 (E_RNA) where: Base-Base interactions energy: -139.929 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.054 local terms energy: -77.556231 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -13.698 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -212.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.048939 (E_RNA) where: Base-Base interactions energy: -132.726 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.230 local terms energy: -79.092656 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -19.902 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -123.561260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.561260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.561260 (E_RNA) where: Base-Base interactions energy: -70.305 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.153 local terms energy: -53.103153 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -7.191 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -85.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.595901 (E_RNA) where: Base-Base interactions energy: -33.065 where: short stacking energy: -26.352 Base-Backbone interact. energy: 0.111 local terms energy: -52.641397 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -111.973270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.973270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.973270 (E_RNA) where: Base-Base interactions energy: -54.493 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.191 local terms energy: -57.289547 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -236.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264168 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.004 local terms energy: -78.061101 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -236.907824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.907824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907824 (E_RNA) where: Base-Base interactions energy: -150.141 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.024 local terms energy: -86.742296 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -223.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.315787 (E_RNA) where: Base-Base interactions energy: -150.830 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.007 local terms energy: -72.478817 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -223.002122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002122 (E_RNA) where: Base-Base interactions energy: -151.835 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.010 local terms energy: -71.156770 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -219.151440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.151440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151440 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.005 local terms energy: -70.420077 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -20.942 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -200.888472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.888472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.888472 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -54.700 Base-Backbone interact. energy: 0.206 local terms energy: -64.647719 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -13.037 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -118.863779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.863779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.863779 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -25.428 Base-Backbone interact. energy: 0.391 local terms energy: -57.253235 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -198.201808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.201808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201808 (E_RNA) where: Base-Base interactions energy: -128.736 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.001 local terms energy: -69.465026 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -116.508963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.508963 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.070 local terms energy: -54.403121 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -3.902 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: 312 Temperature: 1.350000 Total energy: -84.783209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.783209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.783209 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -28.318 Base-Backbone interact. energy: 0.263 local terms energy: -45.391838 where: bonds (distance) C4'-P energy: -6.410 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -238.874345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.874345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.874345 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.036 local terms energy: -84.010972 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -235.137444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.137444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137444 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.280 local terms energy: -82.491744 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -20.942 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -226.011101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.011101 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.005 local terms energy: -76.202310 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.033 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -219.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.637596 (E_RNA) where: Base-Base interactions energy: -138.628 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.058 local terms energy: -80.952020 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -219.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.734550 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.293 local terms energy: -77.912258 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -20.022 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -204.545722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.545722 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.302 local terms energy: -71.956859 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -5.693 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -127.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.402379 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -37.087 Base-Backbone interact. energy: 0.792 local terms energy: -60.694659 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -5.956 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -178.627655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.627655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.627655 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -52.961 Base-Backbone interact. energy: 1.214 local terms energy: -63.697065 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -85.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.976822 (E_RNA) where: Base-Base interactions energy: -36.143 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.285 local terms energy: -49.548709 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -84.206522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.206522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.206522 (E_RNA) where: Base-Base interactions energy: -33.152 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.443 local terms energy: -50.611530 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -4.437 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: 314 Temperature: 0.900000 Total energy: -237.436840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436840 (E_RNA) where: Base-Base interactions energy: -154.236 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.003 local terms energy: -83.197960 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.245 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -230.466557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.466557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.466557 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.155 local terms energy: -83.055957 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.613 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -230.046284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.046284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.046284 (E_RNA) where: Base-Base interactions energy: -148.994 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.069 local terms energy: -80.983246 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -218.893312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893312 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.151 local terms energy: -73.902658 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -222.904248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.904248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.904248 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.001 local terms energy: -72.039343 where: bonds (distance) C4'-P energy: -8.243 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -208.154689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.154689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.154689 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -62.006 Base-Backbone interact. energy: -0.035 local terms energy: -71.838980 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -19.313 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -147.229113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.229113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.229113 (E_RNA) where: Base-Base interactions energy: -82.777 where: short stacking energy: -40.599 Base-Backbone interact. energy: 0.224 local terms energy: -64.675328 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -128.395934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.395934 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -39.453 Base-Backbone interact. energy: 0.242 local terms energy: -63.182717 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -86.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.652689 (E_RNA) where: Base-Base interactions energy: -24.684 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.126 local terms energy: -61.843412 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -5.485 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -79.530800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.530800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.530800 (E_RNA) where: Base-Base interactions energy: -31.159 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.068 local terms energy: -48.303282 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -237.178976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178976 (E_RNA) where: Base-Base interactions energy: -148.623 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.003 local terms energy: -88.553568 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -242.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620202 (E_RNA) where: Base-Base interactions energy: -162.781 where: short stacking energy: -80.359 Base-Backbone interact. energy: 0.235 local terms energy: -80.074650 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.292 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -229.134690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.134690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.134690 (E_RNA) where: Base-Base interactions energy: -151.273 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.010 local terms energy: -77.851479 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -20.044 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -224.488095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.488095 (E_RNA) where: Base-Base interactions energy: -143.988 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.004 local terms energy: -80.496612 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -22.279 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: 315 Temperature: 1.100000 Total energy: -218.980292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980292 (E_RNA) where: Base-Base interactions energy: -139.410 where: short stacking energy: -65.045 Base-Backbone interact. energy: 0.216 local terms energy: -79.786972 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -150.606526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.606526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.606526 (E_RNA) where: Base-Base interactions energy: -93.509 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.076 local terms energy: -57.022366 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -204.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.684563 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.063 local terms energy: -72.182770 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -86.773792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.773792 (E_RNA) where: Base-Base interactions energy: -36.289 where: short stacking energy: -32.195 Base-Backbone interact. energy: 0.114 local terms energy: -50.599226 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -121.555093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.555093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.555093 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.140 local terms energy: -56.741190 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -77.203945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.203945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.203945 (E_RNA) where: Base-Base interactions energy: -29.596 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.146 local terms energy: -47.462409 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -235.459798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.459798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.459798 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.004 local terms energy: -86.166237 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -21.514 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -230.751175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.751175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.751175 (E_RNA) where: Base-Base interactions energy: -156.356 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.005 local terms energy: -74.390078 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -234.354836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.354836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.354836 (E_RNA) where: Base-Base interactions energy: -151.916 where: short stacking energy: -72.223 Base-Backbone interact. energy: 0.707 local terms energy: -83.145883 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.624 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -235.818258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.818258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818258 (E_RNA) where: Base-Base interactions energy: -151.301 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.013 local terms energy: -84.505016 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -217.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.285253 (E_RNA) where: Base-Base interactions energy: -144.017 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.016 local terms energy: -73.252575 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -18.371 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -164.956879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.956879 (E_RNA) where: Base-Base interactions energy: -101.728 where: short stacking energy: -52.244 Base-Backbone interact. energy: 2.191 local terms energy: -65.419403 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -210.053681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.053681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.053681 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.060 local terms energy: -65.458986 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -91.872209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.872209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.872209 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.013 local terms energy: -52.724486 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -10.236 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -114.800684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.800684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.800684 (E_RNA) where: Base-Base interactions energy: -67.323 where: short stacking energy: -45.173 Base-Backbone interact. energy: -0.100 local terms energy: -47.377751 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -85.040522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.040522 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.056 local terms energy: -54.805692 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -2.787 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -245.481062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.481062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.481062 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.010 local terms energy: -85.064187 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -238.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.747073 (E_RNA) where: Base-Base interactions energy: -151.873 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.007 local terms energy: -86.867565 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -224.885000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885000 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.006 local terms energy: -75.776147 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.084 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -224.042737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.042737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042737 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.002 local terms energy: -78.771154 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -22.173 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -221.594424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.594424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.594424 (E_RNA) where: Base-Base interactions energy: -148.699 where: short stacking energy: -70.350 Base-Backbone interact. energy: -0.006 local terms energy: -72.889302 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -20.415 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -208.168419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168419 (E_RNA) where: Base-Base interactions energy: -136.600 where: short stacking energy: -62.595 Base-Backbone interact. energy: -0.150 local terms energy: -71.418922 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.678 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -147.800036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.800036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.800036 (E_RNA) where: Base-Base interactions energy: -80.976 where: short stacking energy: -35.594 Base-Backbone interact. energy: 0.525 local terms energy: -67.349418 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -11.147 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -92.204444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.204444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.204444 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -25.430 Base-Backbone interact. energy: -0.212 local terms energy: -55.487059 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.463978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463978 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -29.940 Base-Backbone interact. energy: 0.817 local terms energy: -44.084027 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -1.774 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -84.919852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.919852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.919852 (E_RNA) where: Base-Base interactions energy: -33.232 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.172 local terms energy: -51.516472 where: bonds (distance) C4'-P energy: -6.293 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.945 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -229.689516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.689516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689516 (E_RNA) where: Base-Base interactions energy: -154.660 where: short stacking energy: -73.245 Base-Backbone interact. energy: 2.177 local terms energy: -77.206024 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -226.607906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.607906 (E_RNA) where: Base-Base interactions energy: -150.297 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.015 local terms energy: -76.295969 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -229.012471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.012471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.012471 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.003 local terms energy: -80.093143 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -221.104583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.104583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.104583 (E_RNA) where: Base-Base interactions energy: -139.359 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.011 local terms energy: -81.734654 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -215.265601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.265601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.265601 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.067 local terms energy: -73.609593 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -216.508957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508957 (E_RNA) where: Base-Base interactions energy: -138.993 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.081 local terms energy: -77.434816 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -18.646 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: 318 Temperature: 1.200000 Total energy: -133.038963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.038963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.038963 (E_RNA) where: Base-Base interactions energy: -75.123 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.169 local terms energy: -57.747599 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -94.959631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.959631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.959631 (E_RNA) where: Base-Base interactions energy: -32.855 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.012 local terms energy: -62.092155 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -91.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269887 (E_RNA) where: Base-Base interactions energy: -37.319 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.205 local terms energy: -53.745512 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -111.172525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.172525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.172525 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.116 local terms energy: -50.557009 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -7.161 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -4.273 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -235.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.452091 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.021 local terms energy: -77.569017 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.655 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -231.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.410289 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.002 local terms energy: -78.902206 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -226.194942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.194942 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.368 local terms energy: -80.632399 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.804 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -217.884235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.884235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.884235 (E_RNA) where: Base-Base interactions energy: -139.460 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.183 local terms energy: -78.241593 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -219.555740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.555740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.555740 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.075 local terms energy: -78.972103 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -214.679918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.679918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.679918 (E_RNA) where: Base-Base interactions energy: -135.309 where: short stacking energy: -61.666 Base-Backbone interact. energy: 0.114 local terms energy: -79.485797 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -137.608890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.608890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.608890 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.265 local terms energy: -63.687482 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.636 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -81.446196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.446196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.446196 (E_RNA) where: Base-Base interactions energy: -27.370 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.096 local terms energy: -53.980480 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -5.743 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -88.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.661973 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -18.313 Base-Backbone interact. energy: 0.678 local terms energy: -54.262586 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: 1.296 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -82.628865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.628865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.628865 (E_RNA) where: Base-Base interactions energy: -33.056 where: short stacking energy: -22.913 Base-Backbone interact. energy: -0.121 local terms energy: -49.452483 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -2.623 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -245.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.922469 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -76.193 Base-Backbone interact. energy: 0.735 local terms energy: -89.075785 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.131 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -228.806216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.806216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.806216 (E_RNA) where: Base-Base interactions energy: -151.733 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.006 local terms energy: -77.067854 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -9.556 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: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -232.256877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.256877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.256877 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.003 local terms energy: -76.281958 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -214.827894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.827894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.827894 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.121 local terms energy: -72.623707 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -17.039 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: 320 Temperature: 1.100000 Total energy: -227.494726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.494726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.494726 (E_RNA) where: Base-Base interactions energy: -150.161 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.002 local terms energy: -77.331994 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -7.580 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -221.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478729 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.072 local terms energy: -72.497271 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -18.773 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -158.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.157434 (E_RNA) where: Base-Base interactions energy: -96.681 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.136 local terms energy: -61.340400 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -6.800 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -93.719899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.719899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.719899 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.199 local terms energy: -55.574509 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -84.245812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.245812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.245812 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -23.686 Base-Backbone interact. energy: -0.233 local terms energy: -50.876553 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -86.002153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.002153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.002153 (E_RNA) where: Base-Base interactions energy: -23.445 where: short stacking energy: -23.445 Base-Backbone interact. energy: -0.305 local terms energy: -62.251614 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -238.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.279938 (E_RNA) where: Base-Base interactions energy: -153.249 where: short stacking energy: -74.161 Base-Backbone interact. energy: 0.168 local terms energy: -85.198520 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -238.470050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.470050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470050 (E_RNA) where: Base-Base interactions energy: -154.808 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.056 local terms energy: -83.605571 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -229.677822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677822 (E_RNA) where: Base-Base interactions energy: -146.409 where: short stacking energy: -74.800 Base-Backbone interact. energy: -0.004 local terms energy: -83.265172 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -24.573 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: 321 Temperature: 1.050000 Total energy: -210.883173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.883173 (E_RNA) where: Base-Base interactions energy: -140.016 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.011 local terms energy: -70.856708 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -214.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.323810 (E_RNA) where: Base-Base interactions energy: -138.322 where: short stacking energy: -61.574 Base-Backbone interact. energy: -0.047 local terms energy: -75.954963 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -18.031 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: 321 Temperature: 1.150000 Total energy: -216.450508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.450508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.450508 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.577 local terms energy: -66.801680 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -160.325341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.325341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.325341 (E_RNA) where: Base-Base interactions energy: -104.494 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.250 local terms energy: -55.582207 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -9.803 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -89.925811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.925811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.925811 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -27.959 Base-Backbone interact. energy: 1.635 local terms energy: -53.708255 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -9.548 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -79.986311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.986311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.986311 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -29.083 Base-Backbone interact. energy: -1.162 local terms energy: -49.741328 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -70.101338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.101338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.101338 (E_RNA) where: Base-Base interactions energy: -27.329 where: short stacking energy: -18.710 Base-Backbone interact. energy: 0.474 local terms energy: -43.246039 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: 0.272 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -236.032492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.032492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.032492 (E_RNA) where: Base-Base interactions energy: -150.383 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.010 local terms energy: -85.639025 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -232.063149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.063149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063149 (E_RNA) where: Base-Base interactions energy: -153.805 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.010 local terms energy: -78.247632 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -21.793 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -226.795728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.795728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795728 (E_RNA) where: Base-Base interactions energy: -151.671 where: short stacking energy: -71.274 Base-Backbone interact. energy: -0.044 local terms energy: -75.080677 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -217.373325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373325 (E_RNA) where: Base-Base interactions energy: -145.027 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.099 local terms energy: -72.246742 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -219.744093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.744093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.744093 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.009 local terms energy: -79.205589 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -218.745411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.745411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.745411 (E_RNA) where: Base-Base interactions energy: -146.033 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.006 local terms energy: -72.706655 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -21.341 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -169.773271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.773271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.773271 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -47.049 Base-Backbone interact. energy: 0.116 local terms energy: -56.852892 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -92.181500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.181500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.181500 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.212 local terms energy: -54.595576 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -82.491978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491978 (E_RNA) where: Base-Base interactions energy: -28.248 where: short stacking energy: -23.864 Base-Backbone interact. energy: -0.241 local terms energy: -54.002977 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -83.315666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.315666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.315666 (E_RNA) where: Base-Base interactions energy: -32.593 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.176 local terms energy: -50.546975 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -9.027 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -234.334370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.334370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.334370 (E_RNA) where: Base-Base interactions energy: -156.218 where: short stacking energy: -74.275 Base-Backbone interact. energy: -0.008 local terms energy: -78.107586 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -21.100 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -233.705687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.705687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.705687 (E_RNA) where: Base-Base interactions energy: -158.533 where: short stacking energy: -75.740 Base-Backbone interact. energy: -0.025 local terms energy: -75.148300 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -230.407498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.407498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.407498 (E_RNA) where: Base-Base interactions energy: -154.655 where: short stacking energy: -77.114 Base-Backbone interact. energy: -0.008 local terms energy: -75.744395 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -231.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.037090 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -74.212 Base-Backbone interact. energy: -0.025 local terms energy: -81.163097 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.823 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -220.571360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571360 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.163 local terms energy: -70.718822 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -18.723 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: 323 Temperature: 1.150000 Total energy: -212.202193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.202193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.202193 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.052 local terms energy: -73.214028 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.386 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -135.672184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.672184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.672184 (E_RNA) where: Base-Base interactions energy: -71.640 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.439 local terms energy: -63.593847 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -10.248 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: 323 Temperature: 1.250000 Total energy: -131.362582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.362582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.362582 (E_RNA) where: Base-Base interactions energy: -77.776 where: short stacking energy: -34.511 Base-Backbone interact. energy: 1.420 local terms energy: -55.006306 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -2.580 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -80.958870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.958870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.958870 (E_RNA) where: Base-Base interactions energy: -20.576 where: short stacking energy: -20.576 Base-Backbone interact. energy: -0.047 local terms energy: -60.336086 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -88.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.433013 (E_RNA) where: Base-Base interactions energy: -36.968 where: short stacking energy: -27.332 Base-Backbone interact. energy: -0.054 local terms energy: -51.410520 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -238.120086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.120086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.120086 (E_RNA) where: Base-Base interactions energy: -154.247 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.028 local terms energy: -83.845272 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -21.161 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -234.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.910582 (E_RNA) where: Base-Base interactions energy: -157.000 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.006 local terms energy: -77.904763 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -20.842 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -230.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.479069 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -64.293 Base-Backbone interact. energy: -0.014 local terms energy: -82.003147 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.548 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -226.363356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.363356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.363356 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -70.789 Base-Backbone interact. energy: -0.001 local terms energy: -78.076855 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -9.771 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -219.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518069 (E_RNA) where: Base-Base interactions energy: -146.704 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.662 local terms energy: -72.152336 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -174.428206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.428206 (E_RNA) where: Base-Base interactions energy: -107.702 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.125 local terms energy: -66.601194 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -13.646 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -132.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.760329 (E_RNA) where: Base-Base interactions energy: -69.459 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.220 local terms energy: -63.080568 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -6.932 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -141.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.683324 (E_RNA) where: Base-Base interactions energy: -80.086 where: short stacking energy: -41.694 Base-Backbone interact. energy: -0.056 local terms energy: -61.540928 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -87.927741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.927741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.927741 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.595 local terms energy: -50.635141 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -3.565 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: 324 Temperature: 1.350000 Total energy: -82.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.346821 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.491 local terms energy: -52.159023 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -235.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.738815 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -74.943 Base-Backbone interact. energy: 0.841 local terms energy: -83.894009 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -238.323035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.323035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323035 (E_RNA) where: Base-Base interactions energy: -159.039 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.080 local terms energy: -79.204319 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -238.905393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905393 (E_RNA) where: Base-Base interactions energy: -156.630 where: short stacking energy: -76.329 Base-Backbone interact. energy: 0.644 local terms energy: -82.918779 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -219.714950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.714950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.714950 (E_RNA) where: Base-Base interactions energy: -147.413 where: short stacking energy: -69.276 Base-Backbone interact. energy: 0.621 local terms energy: -72.922538 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -230.455976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.455976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.455976 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -66.772 Base-Backbone interact. energy: -0.007 local terms energy: -81.920812 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -22.352 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -124.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.905455 (E_RNA) where: Base-Base interactions energy: -55.751 where: short stacking energy: -54.386 Base-Backbone interact. energy: -0.175 local terms energy: -68.979366 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -160.178502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.178502 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -50.492 Base-Backbone interact. energy: 1.153 local terms energy: -62.924654 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -147.802287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.802287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.802287 (E_RNA) where: Base-Base interactions energy: -87.795 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.146 local terms energy: -59.862041 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -82.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.076230 (E_RNA) where: Base-Base interactions energy: -28.249 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.125 local terms energy: -53.701587 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -76.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.962124 (E_RNA) where: Base-Base interactions energy: -23.696 where: short stacking energy: -15.804 Base-Backbone interact. energy: 0.659 local terms energy: -53.925486 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -234.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.656178 (E_RNA) where: Base-Base interactions energy: -158.083 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.002 local terms energy: -76.571027 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -222.225347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.225347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.225347 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.004 local terms energy: -73.976379 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -231.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.534197 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.028 local terms energy: -81.821865 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -10.576 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -227.012794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.012794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.012794 (E_RNA) where: Base-Base interactions energy: -152.122 where: short stacking energy: -72.373 Base-Backbone interact. energy: 0.580 local terms energy: -75.470590 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -219.726802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.726802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.726802 (E_RNA) where: Base-Base interactions energy: -141.311 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.116 local terms energy: -78.299704 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -10.762 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -111.422486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.422486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.422486 (E_RNA) where: Base-Base interactions energy: -48.444 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.057 local terms energy: -62.921564 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -158.236859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236859 (E_RNA) where: Base-Base interactions energy: -95.291 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.115 local terms energy: -62.830226 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -8.524 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -206.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.672461 (E_RNA) where: Base-Base interactions energy: -138.660 where: short stacking energy: -63.541 Base-Backbone interact. energy: 2.960 local terms energy: -70.972128 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -84.085341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.085341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.085341 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.060 local terms energy: -48.469483 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -9.094 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -81.788009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.788009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.788009 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.120 local terms energy: -51.357016 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -229.309257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.309257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.309257 (E_RNA) where: Base-Base interactions energy: -152.787 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.034 local terms energy: -76.488222 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -229.968733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.968733 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.024 local terms energy: -74.043090 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.453 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -222.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473139 (E_RNA) where: Base-Base interactions energy: -148.531 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.003 local terms energy: -73.938634 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -218.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.479710 (E_RNA) where: Base-Base interactions energy: -144.556 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.303 local terms energy: -73.621043 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.208 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -226.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.095036 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.089 local terms energy: -77.732507 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -153.754340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.754340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.754340 (E_RNA) where: Base-Base interactions energy: -90.714 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.004 local terms energy: -63.035474 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -99.928836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.928836 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.072 local terms energy: -62.660633 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -205.403372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403372 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.061 local terms energy: -65.895564 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -81.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.058737 (E_RNA) where: Base-Base interactions energy: -26.950 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.044 local terms energy: -54.064266 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -72.081272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.081272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.081272 (E_RNA) where: Base-Base interactions energy: -19.068 where: short stacking energy: -18.726 Base-Backbone interact. energy: -0.097 local terms energy: -52.916901 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -238.286479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286479 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -71.723 Base-Backbone interact. energy: 0.421 local terms energy: -87.940874 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.294 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -235.790879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.790879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.790879 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.002 local terms energy: -75.572886 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -230.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744211 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -78.021 Base-Backbone interact. energy: -0.014 local terms energy: -72.688746 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -9.691 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -11.911 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -199.341203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.341203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.341203 (E_RNA) where: Base-Base interactions energy: -130.513 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.164 local terms energy: -68.664019 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -221.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.679125 (E_RNA) where: Base-Base interactions energy: -143.447 where: short stacking energy: -66.873 Base-Backbone interact. energy: 0.481 local terms energy: -78.712918 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -161.443974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.443974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.443974 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.046 local terms energy: -67.023387 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -195.537816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.537816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.537816 (E_RNA) where: Base-Base interactions energy: -122.836 where: short stacking energy: -56.428 Base-Backbone interact. energy: -0.179 local terms energy: -72.523053 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.047 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -96.337287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.337287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.337287 (E_RNA) where: Base-Base interactions energy: -32.217 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.059 local terms energy: -64.061052 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -79.644567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.644567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.644567 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -26.392 Base-Backbone interact. energy: 0.913 local terms energy: -51.814074 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -3.390 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: 328 Temperature: 1.350000 Total energy: -87.689507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.689507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.689507 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.110 local terms energy: -51.327253 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -11.042 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -234.049079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.049079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.049079 (E_RNA) where: Base-Base interactions energy: -152.440 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.071 local terms energy: -81.538800 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -231.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.510426 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.009 local terms energy: -80.967972 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -233.555590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.555590 (E_RNA) where: Base-Base interactions energy: -152.612 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.015 local terms energy: -80.927873 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -224.127123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.127123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.127123 (E_RNA) where: Base-Base interactions energy: -144.594 where: short stacking energy: -62.554 Base-Backbone interact. energy: 0.238 local terms energy: -79.770992 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -220.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545694 (E_RNA) where: Base-Base interactions energy: -137.950 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.009 local terms energy: -82.586013 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -176.051714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.051714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.051714 (E_RNA) where: Base-Base interactions energy: -103.179 where: short stacking energy: -56.308 Base-Backbone interact. energy: 0.533 local terms energy: -73.405604 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.092 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -150.882673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.882673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.882673 (E_RNA) where: Base-Base interactions energy: -94.532 where: short stacking energy: -45.588 Base-Backbone interact. energy: 0.162 local terms energy: -56.511929 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -7.602 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -10.127 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -99.027899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027899 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -35.902 Base-Backbone interact. energy: -0.136 local terms energy: -58.711502 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -5.478 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -75.112334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.112334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.112334 (E_RNA) where: Base-Base interactions energy: -27.972 where: short stacking energy: -24.947 Base-Backbone interact. energy: -0.338 local terms energy: -46.802807 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -90.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589630 (E_RNA) where: Base-Base interactions energy: -37.184 where: short stacking energy: -37.184 Base-Backbone interact. energy: 0.748 local terms energy: -54.153643 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.140 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -242.527588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.527588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.527588 (E_RNA) where: Base-Base interactions energy: -161.458 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.023 local terms energy: -81.046267 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -20.112 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -231.501824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.501824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.501824 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.003 local terms energy: -76.405175 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -227.395365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.395365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.395365 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.020 local terms energy: -76.137546 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -228.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.903964 (E_RNA) where: Base-Base interactions energy: -146.649 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.043 local terms energy: -82.211383 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -21.515 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -213.695039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.695039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.695039 (E_RNA) where: Base-Base interactions energy: -135.811 where: short stacking energy: -62.192 Base-Backbone interact. energy: -0.001 local terms energy: -77.883046 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -160.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.089757 (E_RNA) where: Base-Base interactions energy: -95.395 where: short stacking energy: -51.479 Base-Backbone interact. energy: -1.235 local terms energy: -63.459096 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -164.135433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.135433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.135433 (E_RNA) where: Base-Base interactions energy: -101.036 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.005 local terms energy: -63.094520 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -16.047 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -96.526802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.526802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.526802 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -32.888 Base-Backbone interact. energy: 0.998 local terms energy: -58.456937 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -81.129553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.129553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.129553 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -22.648 Base-Backbone interact. energy: -0.332 local terms energy: -44.240714 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -8.341 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: 0.760 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: 330 Temperature: 1.350000 Total energy: -75.100490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.100490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.100490 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -22.196 Base-Backbone interact. energy: 2.027 local terms energy: -46.571374 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -241.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.649528 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.022 local terms energy: -86.614429 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -237.891664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.891664 (E_RNA) where: Base-Base interactions energy: -158.316 where: short stacking energy: -70.210 Base-Backbone interact. energy: -0.007 local terms energy: -79.568526 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -231.858109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.858109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.858109 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.056 local terms energy: -77.463430 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -229.748798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.748798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748798 (E_RNA) where: Base-Base interactions energy: -154.286 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.095 local terms energy: -75.367732 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -212.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.013505 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.057 local terms energy: -71.676615 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -16.996 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -158.093769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.093769 (E_RNA) where: Base-Base interactions energy: -90.814 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.024 local terms energy: -67.255843 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -166.136590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.136590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.136590 (E_RNA) where: Base-Base interactions energy: -101.212 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.218 local terms energy: -64.706782 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -93.934196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.934196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.934196 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.385 local terms energy: -59.390236 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.432 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -90.006919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.006919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.006919 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.115 local terms energy: -53.728534 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -80.482638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.482638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.482638 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -23.492 Base-Backbone interact. energy: -0.299 local terms energy: -48.314907 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -235.202711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.202711 (E_RNA) where: Base-Base interactions energy: -158.422 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.015 local terms energy: -76.765534 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -236.139769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.139769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.139769 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.022 local terms energy: -75.798318 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -228.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.392812 (E_RNA) where: Base-Base interactions energy: -153.864 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.005 local terms energy: -74.523798 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -22.424 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -218.104821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.104821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.104821 (E_RNA) where: Base-Base interactions energy: -148.651 where: short stacking energy: -67.043 Base-Backbone interact. energy: -0.143 local terms energy: -69.311141 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -217.449130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.449130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.449130 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.035 local terms energy: -79.292221 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.655 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -141.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.719503 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.038 local terms energy: -67.623856 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -11.453 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -153.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.453231 (E_RNA) where: Base-Base interactions energy: -95.810 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.666 local terms energy: -56.977100 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -88.132353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.132353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.132353 (E_RNA) where: Base-Base interactions energy: -38.787 where: short stacking energy: -22.624 Base-Backbone interact. energy: -0.198 local terms energy: -49.147389 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -77.670754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.670754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.670754 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -18.962 Base-Backbone interact. energy: -0.122 local terms energy: -49.547972 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -5.611 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -88.752965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.752965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.752965 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -20.137 Base-Backbone interact. energy: 0.988 local terms energy: -49.702815 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: 2.321 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: 333 Temperature: 0.900000 Total energy: -240.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.604968 (E_RNA) where: Base-Base interactions energy: -161.665 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.003 local terms energy: -78.936767 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -237.383504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.383504 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.012 local terms energy: -79.639438 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -231.758320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.758320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.758320 (E_RNA) where: Base-Base interactions energy: -151.114 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.045 local terms energy: -80.600144 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -209.637475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.637475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.637475 (E_RNA) where: Base-Base interactions energy: -132.444 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.013 local terms energy: -77.180467 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -222.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268483 (E_RNA) where: Base-Base interactions energy: -145.723 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.057 local terms energy: -76.488567 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -161.669556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.669556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.669556 (E_RNA) where: Base-Base interactions energy: -100.044 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.071 local terms energy: -61.554967 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.822 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -137.294812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.294812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.294812 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -39.990 Base-Backbone interact. energy: -0.005 local terms energy: -60.303790 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -98.737827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.737827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.737827 (E_RNA) where: Base-Base interactions energy: -45.031 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.128 local terms energy: -53.578310 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -87.850859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.850859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.850859 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.076 local terms energy: -52.519781 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -4.992 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -85.601141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601141 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.316 local terms energy: -55.017969 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -4.353 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -240.648528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.648528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.648528 (E_RNA) where: Base-Base interactions energy: -154.520 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.007 local terms energy: -86.121203 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -239.564158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.564158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.564158 (E_RNA) where: Base-Base interactions energy: -156.360 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.001 local terms energy: -83.203222 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -235.334094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.334094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.334094 (E_RNA) where: Base-Base interactions energy: -153.259 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.101 local terms energy: -81.973769 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -213.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.110950 (E_RNA) where: Base-Base interactions energy: -135.855 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.007 local terms energy: -77.249090 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -18.678 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -213.841872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.841872 (E_RNA) where: Base-Base interactions energy: -142.556 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.009 local terms energy: -71.276924 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -167.072711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.072711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.072711 (E_RNA) where: Base-Base interactions energy: -96.477 where: short stacking energy: -52.539 Base-Backbone interact. energy: -0.015 local terms energy: -70.580364 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -15.609 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -138.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.967527 (E_RNA) where: Base-Base interactions energy: -77.335 where: short stacking energy: -43.910 Base-Backbone interact. energy: -0.205 local terms energy: -61.428358 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -85.305617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.305617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.305617 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.172 local terms energy: -50.810971 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -102.702236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.702236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.702236 (E_RNA) where: Base-Base interactions energy: -42.429 where: short stacking energy: -38.655 Base-Backbone interact. energy: -0.207 local terms energy: -60.066007 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -85.235793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.235793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.235793 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.236 local terms energy: -50.403732 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -240.735309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.735309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.735309 (E_RNA) where: Base-Base interactions energy: -153.952 where: short stacking energy: -66.773 Base-Backbone interact. energy: -0.684 local terms energy: -86.099071 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -14.363 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -232.211063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211063 (E_RNA) where: Base-Base interactions energy: -154.765 where: short stacking energy: -74.253 Base-Backbone interact. energy: 1.091 local terms energy: -78.536880 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -12.457 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -233.477922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.477922 (E_RNA) where: Base-Base interactions energy: -155.440 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.013 local terms energy: -78.024070 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -221.680721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.680721 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.324 local terms energy: -74.421096 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.352 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -221.926898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926898 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.001 local terms energy: -76.178838 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -159.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.153571 (E_RNA) where: Base-Base interactions energy: -97.710 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.052 local terms energy: -61.391247 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -138.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.983396 (E_RNA) where: Base-Base interactions energy: -76.448 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.063 local terms energy: -62.472370 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -88.893798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.893798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.893798 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.197 local terms energy: -48.963073 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -8.136 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: 335 Temperature: 1.300000 Total energy: -88.612882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.612882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.612882 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -28.095 Base-Backbone interact. energy: 0.082 local terms energy: -56.131481 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -88.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.381873 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.076 local terms energy: -51.364256 where: bonds (distance) C4'-P energy: -7.148 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -242.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.136629 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -74.388 Base-Backbone interact. energy: 0.066 local terms energy: -86.424231 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.033 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -231.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.798101 (E_RNA) where: Base-Base interactions energy: -153.877 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.085 local terms energy: -77.836912 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.253 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -229.023231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.023231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.023231 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.018 local terms energy: -76.763909 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -223.589527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.589527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.589527 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.013 local terms energy: -72.713135 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -228.742139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.742139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.742139 (E_RNA) where: Base-Base interactions energy: -147.961 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.034 local terms energy: -80.746369 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -14.272 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -155.623011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.623011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.623011 (E_RNA) where: Base-Base interactions energy: -94.167 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.162 local terms energy: -61.294422 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.413 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -135.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.335515 (E_RNA) where: Base-Base interactions energy: -71.084 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.034 local terms energy: -64.218130 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -12.697 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -86.136116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.136116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.136116 (E_RNA) where: Base-Base interactions energy: -43.961 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.389 local terms energy: -41.786290 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: 0.568 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.507110 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.298 local terms energy: -52.177172 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -10.586 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -73.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.276668 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -21.042 Base-Backbone interact. energy: -2.070 local terms energy: -41.614807 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: 2.832 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -240.105017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.105017 (E_RNA) where: Base-Base interactions energy: -157.143 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.019 local terms energy: -82.942605 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -22.692 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -226.751133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.751133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751133 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.004 local terms energy: -73.160607 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -218.217457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.217457 (E_RNA) where: Base-Base interactions energy: -144.831 where: short stacking energy: -65.271 Base-Backbone interact. energy: -0.091 local terms energy: -73.294973 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -17.342 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -222.310773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.310773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.310773 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.147 local terms energy: -87.300360 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -19.425 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -223.412040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.412040 (E_RNA) where: Base-Base interactions energy: -146.619 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.051 local terms energy: -76.741856 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -11.600 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -171.164553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.164553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.164553 (E_RNA) where: Base-Base interactions energy: -104.088 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.041 local terms energy: -67.036035 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -17.348 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -139.330360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.330360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.330360 (E_RNA) where: Base-Base interactions energy: -83.305 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.290 local terms energy: -55.736065 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -7.598 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -84.658040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.658040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.658040 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -30.954 Base-Backbone interact. energy: 0.089 local terms energy: -53.793183 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -81.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.769056 (E_RNA) where: Base-Base interactions energy: -28.957 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.103 local terms energy: -52.708809 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -81.311979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.311979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.311979 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.467 local terms energy: -41.025553 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -2.643 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -242.217436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.217436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.217436 (E_RNA) where: Base-Base interactions energy: -163.669 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.015 local terms energy: -78.533521 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -19.959 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -235.328354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.328354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.328354 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.027 local terms energy: -80.056914 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -233.722727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.722727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.722727 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.035 local terms energy: -79.801543 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -20.488 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -226.056325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.056325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.056325 (E_RNA) where: Base-Base interactions energy: -150.469 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.014 local terms energy: -75.573537 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.808 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -218.805860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.805860 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.087 local terms energy: -74.152487 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -153.343077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.343077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.343077 (E_RNA) where: Base-Base interactions energy: -93.473 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.871 local terms energy: -58.999213 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -138.097499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.097499 (E_RNA) where: Base-Base interactions energy: -77.496 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.086 local terms energy: -60.515495 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -9.323 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -95.887611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.887611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.887611 (E_RNA) where: Base-Base interactions energy: -42.626 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.305 local terms energy: -52.956233 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -85.137363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.137363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.137363 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.108 local terms energy: -47.118772 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -76.966440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.966440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.966440 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -27.829 Base-Backbone interact. energy: -0.953 local terms energy: -46.885378 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -3.920 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -239.652109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.652109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.652109 (E_RNA) where: Base-Base interactions energy: -162.389 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.037 local terms energy: -77.225527 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -230.740161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740161 (E_RNA) where: Base-Base interactions energy: -159.849 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.006 local terms energy: -70.885161 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -22.136 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -226.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.902311 (E_RNA) where: Base-Base interactions energy: -147.061 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.002 local terms energy: -79.839403 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -234.214808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.214808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.214808 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.012 local terms energy: -77.821252 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -225.598401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.598401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.598401 (E_RNA) where: Base-Base interactions energy: -152.058 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.004 local terms energy: -73.536528 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -166.721225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.721225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.721225 (E_RNA) where: Base-Base interactions energy: -101.666 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.114 local terms energy: -64.941370 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -10.877 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -137.820406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.820406 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -41.566 Base-Backbone interact. energy: -0.092 local terms energy: -63.903497 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -152.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687460 (E_RNA) where: Base-Base interactions energy: -96.122 where: short stacking energy: -36.858 Base-Backbone interact. energy: 0.684 local terms energy: -57.249391 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -84.324475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.324475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.324475 (E_RNA) where: Base-Base interactions energy: -34.111 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.218 local terms energy: -49.995644 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.701 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -83.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.022464 (E_RNA) where: Base-Base interactions energy: -28.820 where: short stacking energy: -23.818 Base-Backbone interact. energy: 0.890 local terms energy: -55.092298 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -243.635671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.635671 (E_RNA) where: Base-Base interactions energy: -160.818 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.004 local terms energy: -82.814134 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.589 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -233.079573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.079573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.079573 (E_RNA) where: Base-Base interactions energy: -152.078 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.003 local terms energy: -80.998836 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -20.461 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -225.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.607175 (E_RNA) where: Base-Base interactions energy: -138.939 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.004 local terms energy: -86.663745 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -227.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926384 (E_RNA) where: Base-Base interactions energy: -142.265 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.012 local terms energy: -85.649504 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -220.594784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.594784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.594784 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.014 local terms energy: -73.466634 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -171.957753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.957753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.957753 (E_RNA) where: Base-Base interactions energy: -104.479 where: short stacking energy: -55.080 Base-Backbone interact. energy: 0.493 local terms energy: -67.972546 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -164.355411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.355411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.355411 (E_RNA) where: Base-Base interactions energy: -95.955 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.074 local terms energy: -68.326507 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -116.395365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.395365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.395365 (E_RNA) where: Base-Base interactions energy: -63.274 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.246 local terms energy: -52.875433 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -84.797828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.797828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.797828 (E_RNA) where: Base-Base interactions energy: -35.246 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.054 local terms energy: -49.497386 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -84.087901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.087901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.087901 (E_RNA) where: Base-Base interactions energy: -32.971 where: short stacking energy: -32.971 Base-Backbone interact. energy: -0.398 local terms energy: -50.718569 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -235.730803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.730803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.730803 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.039 local terms energy: -74.456364 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -234.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.988188 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.062 local terms energy: -86.015863 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -23.074 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -227.199800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.199800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.199800 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -70.393 Base-Backbone interact. energy: -0.052 local terms energy: -85.930564 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -226.826824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.826824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.826824 (E_RNA) where: Base-Base interactions energy: -146.470 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.001 local terms energy: -80.355100 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -218.020697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020697 (E_RNA) where: Base-Base interactions energy: -144.273 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.003 local terms energy: -73.744574 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -21.289 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -166.537404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.537404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.537404 (E_RNA) where: Base-Base interactions energy: -100.168 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.141 local terms energy: -66.228100 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -137.927957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.927957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.927957 (E_RNA) where: Base-Base interactions energy: -84.434 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.157 local terms energy: -53.337768 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -92.461065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.461065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.461065 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -26.281 Base-Backbone interact. energy: 1.595 local terms energy: -60.096526 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -88.882539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.882539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.882539 (E_RNA) where: Base-Base interactions energy: -44.420 where: short stacking energy: -21.347 Base-Backbone interact. energy: -0.361 local terms energy: -44.102424 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: 4.874 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -95.527939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.527939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.527939 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.103 local terms energy: -59.978705 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -233.684660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.684660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.684660 (E_RNA) where: Base-Base interactions energy: -151.666 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.013 local terms energy: -82.005748 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -20.343 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -238.445218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.445218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445218 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.002 local terms energy: -81.609489 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -228.852793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.852793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852793 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.003 local terms energy: -78.864908 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -11.684 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -228.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757502 (E_RNA) where: Base-Base interactions energy: -146.116 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.008 local terms energy: -82.632863 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -20.763 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: 342 Temperature: 1.100000 Total energy: -222.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.500423 (E_RNA) where: Base-Base interactions energy: -147.251 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.021 local terms energy: -75.228154 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -166.092601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.092601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.092601 (E_RNA) where: Base-Base interactions energy: -99.026 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.040 local terms energy: -67.026406 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -11.601 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -120.717160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.717160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.717160 (E_RNA) where: Base-Base interactions energy: -65.434 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.056 local terms energy: -55.226571 where: bonds (distance) C4'-P energy: -5.058 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -84.378811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.378811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.378811 (E_RNA) where: Base-Base interactions energy: -32.610 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.066 local terms energy: -51.702853 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -81.572570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.572570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.572570 (E_RNA) where: Base-Base interactions energy: -35.649 where: short stacking energy: -35.649 Base-Backbone interact. energy: 3.055 local terms energy: -48.979084 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -6.941 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -91.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.736807 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -23.765 Base-Backbone interact. energy: -0.359 local terms energy: -52.391254 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -240.166530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.166530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.166530 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -75.592 Base-Backbone interact. energy: -0.140 local terms energy: -80.901349 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -231.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.296682 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -77.932 Base-Backbone interact. energy: -0.017 local terms energy: -76.338247 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -230.989473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.989473 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.029 local terms energy: -79.700554 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -230.686654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.686654 (E_RNA) where: Base-Base interactions energy: -145.262 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.018 local terms energy: -85.406718 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -218.807725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807725 (E_RNA) where: Base-Base interactions energy: -141.259 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.102 local terms energy: -77.446389 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -21.286 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -168.091466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.091466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.091466 (E_RNA) where: Base-Base interactions energy: -105.004 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.443 local terms energy: -62.643816 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -117.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.704852 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.466 local terms energy: -55.085567 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -92.813577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.813577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813577 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -35.776 Base-Backbone interact. energy: -0.030 local terms energy: -56.501198 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -88.334159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.334159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.334159 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -26.096 Base-Backbone interact. energy: -0.114 local terms energy: -48.408154 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: 0.155 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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -81.150722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150722 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -24.287 Base-Backbone interact. energy: -0.534 local terms energy: -42.317902 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -2.137 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -241.104284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.104284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.104284 (E_RNA) where: Base-Base interactions energy: -157.105 where: short stacking energy: -78.698 Base-Backbone interact. energy: -0.018 local terms energy: -83.980970 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -21.238 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -231.011642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.011642 (E_RNA) where: Base-Base interactions energy: -149.365 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.178 local terms energy: -81.469110 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -23.025 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -231.825375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825375 (E_RNA) where: Base-Base interactions energy: -146.501 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.000 local terms energy: -85.324155 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.273 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -228.283206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.283206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.283206 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.232 local terms energy: -82.218682 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -222.576812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.576812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.576812 (E_RNA) where: Base-Base interactions energy: -137.109 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.063 local terms energy: -85.404151 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -151.928806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.928806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.928806 (E_RNA) where: Base-Base interactions energy: -88.212 where: short stacking energy: -40.726 Base-Backbone interact. energy: -0.130 local terms energy: -63.586498 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -13.532 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -150.627047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627047 (E_RNA) where: Base-Base interactions energy: -86.157 where: short stacking energy: -47.297 Base-Backbone interact. energy: -0.095 local terms energy: -64.375131 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -82.480650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.480650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.480650 (E_RNA) where: Base-Base interactions energy: -22.492 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.005 local terms energy: -59.983795 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -83.031293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.031293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.031293 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.104 local terms energy: -49.915377 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -7.384 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -84.348632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.348632 (E_RNA) where: Base-Base interactions energy: -29.181 where: short stacking energy: -26.722 Base-Backbone interact. energy: -0.171 local terms energy: -54.997143 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -236.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.538526 (E_RNA) where: Base-Base interactions energy: -155.994 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.023 local terms energy: -80.521263 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -231.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637614 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.092 local terms energy: -72.884723 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -232.778764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.778764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.778764 (E_RNA) where: Base-Base interactions energy: -148.861 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.233 local terms energy: -83.684881 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -230.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.822019 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -70.640 Base-Backbone interact. energy: -0.004 local terms energy: -82.781266 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -217.341897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.341897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341897 (E_RNA) where: Base-Base interactions energy: -135.967 where: short stacking energy: -67.118 Base-Backbone interact. energy: -0.002 local terms energy: -81.372608 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -159.427363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.427363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.427363 (E_RNA) where: Base-Base interactions energy: -96.725 where: short stacking energy: -51.576 Base-Backbone interact. energy: -0.128 local terms energy: -62.575002 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -11.432 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -140.928924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.928924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.928924 (E_RNA) where: Base-Base interactions energy: -78.754 where: short stacking energy: -41.187 Base-Backbone interact. energy: -0.023 local terms energy: -62.152004 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -100.375542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.375542 (E_RNA) where: Base-Base interactions energy: -49.731 where: short stacking energy: -41.450 Base-Backbone interact. energy: 1.093 local terms energy: -51.737816 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -8.899 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -85.865137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.865137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.865137 (E_RNA) where: Base-Base interactions energy: -36.778 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.063 local terms energy: -49.024593 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -2.218 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -80.210223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.210223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.210223 (E_RNA) where: Base-Base interactions energy: -28.891 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.174 local terms energy: -51.145001 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -232.324650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.324650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.324650 (E_RNA) where: Base-Base interactions energy: -153.325 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.003 local terms energy: -78.997242 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -244.106481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.106481 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.002 local terms energy: -78.358436 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -21.289 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -232.830352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.830352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.830352 (E_RNA) where: Base-Base interactions energy: -153.329 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.003 local terms energy: -79.498218 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -225.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.857540 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.118 local terms energy: -79.992360 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -160.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.036108 (E_RNA) where: Base-Base interactions energy: -102.601 where: short stacking energy: -49.016 Base-Backbone interact. energy: 0.320 local terms energy: -57.755171 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -222.088590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.088590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.088590 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.852 local terms energy: -79.387296 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -16.574 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -102.842502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.842502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.842502 (E_RNA) where: Base-Base interactions energy: -53.908 where: short stacking energy: -38.586 Base-Backbone interact. energy: 0.477 local terms energy: -49.411535 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -1.708 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -139.082837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.082837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.082837 (E_RNA) where: Base-Base interactions energy: -83.048 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.032 local terms energy: -56.002546 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -9.591 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -82.743959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743959 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.376 local terms energy: -51.688896 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -80.228814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.228814 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -36.952 Base-Backbone interact. energy: -0.416 local terms energy: -42.861373 where: bonds (distance) C4'-P energy: -0.055 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.752 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -232.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019615 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -71.305 Base-Backbone interact. energy: 0.680 local terms energy: -75.987645 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -20.528 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -231.684783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.684783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.684783 (E_RNA) where: Base-Base interactions energy: -147.506 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.011 local terms energy: -84.167519 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.795 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -229.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.813746 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.005 local terms energy: -82.579982 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.198 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -218.704982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.704982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.704982 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.006 local terms energy: -72.423247 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -189.148246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.148246 (E_RNA) where: Base-Base interactions energy: -126.581 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.026 local terms energy: -62.541108 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -10.307 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -218.546996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.546996 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -71.261 Base-Backbone interact. energy: 0.020 local terms energy: -76.926492 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -21.659 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -125.251764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.251764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.251764 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.188 local terms energy: -64.012628 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -137.258429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.258429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.258429 (E_RNA) where: Base-Base interactions energy: -82.214 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.171 local terms energy: -54.873291 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -90.280422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.280422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.280422 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -25.863 Base-Backbone interact. energy: -0.398 local terms energy: -51.058828 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -84.432510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.432510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.432510 (E_RNA) where: Base-Base interactions energy: -27.530 where: short stacking energy: -26.598 Base-Backbone interact. energy: -0.784 local terms energy: -56.118261 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -241.094583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094583 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.014 local terms energy: -80.435332 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -230.842177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842177 (E_RNA) where: Base-Base interactions energy: -141.825 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.054 local terms energy: -88.963470 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -229.196424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.196424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.196424 (E_RNA) where: Base-Base interactions energy: -149.831 where: short stacking energy: -77.513 Base-Backbone interact. energy: 1.879 local terms energy: -81.244003 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -223.255132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.255132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.255132 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.080 local terms energy: -75.574480 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -220.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.559754 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -65.918 Base-Backbone interact. energy: 0.049 local terms energy: -75.497607 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -180.208755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.208755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.208755 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -62.382 Base-Backbone interact. energy: -0.143 local terms energy: -60.428703 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -15.086 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -147.278222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.278222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.278222 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -37.446 Base-Backbone interact. energy: -1.180 local terms energy: -58.367083 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -127.395951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.395951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.395951 (E_RNA) where: Base-Base interactions energy: -70.785 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.062 local terms energy: -56.548930 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -4.798 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -79.771785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.771785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.771785 (E_RNA) where: Base-Base interactions energy: -32.541 where: short stacking energy: -25.954 Base-Backbone interact. energy: 3.291 local terms energy: -50.521526 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -83.035454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.035454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.035454 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -29.974 Base-Backbone interact. energy: 1.591 local terms energy: -46.377358 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -238.540971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.540971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.540971 (E_RNA) where: Base-Base interactions energy: -157.679 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.003 local terms energy: -80.859239 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -239.560331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.560331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560331 (E_RNA) where: Base-Base interactions energy: -155.487 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.025 local terms energy: -84.048415 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -23.553 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -236.164807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.164807 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.001 local terms energy: -82.246044 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -225.106133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.106133 (E_RNA) where: Base-Base interactions energy: -145.424 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.013 local terms energy: -79.668785 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -219.921582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.921582 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -64.622 Base-Backbone interact. energy: -0.558 local terms energy: -71.748786 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -20.374 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -155.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.071633 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.097 local terms energy: -56.483430 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -128.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.031189 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -36.171 Base-Backbone interact. energy: 0.408 local terms energy: -57.175635 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -6.699 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -94.104771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.104771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.104771 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.079 local terms energy: -60.929997 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -8.636 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: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -114.479851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.479851 (E_RNA) where: Base-Base interactions energy: -60.808 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.060 local terms energy: -53.611010 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -85.977215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.977215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.977215 (E_RNA) where: Base-Base interactions energy: -28.425 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.107 local terms energy: -57.445480 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -5.795 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -239.380803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.380803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.380803 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -72.857 Base-Backbone interact. energy: 1.124 local terms energy: -83.395941 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -232.397744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.397744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.397744 (E_RNA) where: Base-Base interactions energy: -153.431 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.017 local terms energy: -78.950575 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -228.785330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.785330 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -71.411 Base-Backbone interact. energy: 0.615 local terms energy: -76.875075 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -11.633 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -230.128764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.128764 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.003 local terms energy: -82.725099 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -223.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369078 (E_RNA) where: Base-Base interactions energy: -145.436 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.054 local terms energy: -77.878703 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -19.503 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -168.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.564969 (E_RNA) where: Base-Base interactions energy: -108.388 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.516 local terms energy: -59.660545 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -95.124166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124166 (E_RNA) where: Base-Base interactions energy: -36.178 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.411 local terms energy: -58.535520 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -136.366259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.366259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.366259 (E_RNA) where: Base-Base interactions energy: -76.059 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.014 local terms energy: -60.292296 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -124.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.733423 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.100 local terms energy: -55.010651 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -78.564493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.564493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.564493 (E_RNA) where: Base-Base interactions energy: -24.859 where: short stacking energy: -22.633 Base-Backbone interact. energy: 0.692 local terms energy: -54.397753 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -235.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055396 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.027 local terms energy: -76.729142 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.984 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -234.742230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.742230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742230 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -74.128 Base-Backbone interact. energy: 0.944 local terms energy: -83.677713 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -16.078 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -211.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522623 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.083 local terms energy: -79.440021 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -232.944419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.944419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.944419 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.003 local terms energy: -78.381190 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -217.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.618158 (E_RNA) where: Base-Base interactions energy: -141.301 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.498 local terms energy: -75.820028 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -164.611383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.611383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.611383 (E_RNA) where: Base-Base interactions energy: -95.398 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.044 local terms energy: -69.170096 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -106.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945095 (E_RNA) where: Base-Base interactions energy: -44.542 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.032 local terms energy: -62.371425 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -121.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.977595 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.367 local terms energy: -58.496036 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -5.216 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -128.846904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.846904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.846904 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -43.873 Base-Backbone interact. energy: -0.161 local terms energy: -59.063444 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -76.379885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.379885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.379885 (E_RNA) where: Base-Base interactions energy: -24.756 where: short stacking energy: -23.563 Base-Backbone interact. energy: -0.094 local terms energy: -51.529440 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -238.275458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.275458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.275458 (E_RNA) where: Base-Base interactions energy: -158.637 where: short stacking energy: -73.904 Base-Backbone interact. energy: 2.444 local terms energy: -82.082823 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -232.226921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.226921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.226921 (E_RNA) where: Base-Base interactions energy: -152.970 where: short stacking energy: -67.846 Base-Backbone interact. energy: 0.294 local terms energy: -79.551417 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.268 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -232.009588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.009588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.009588 (E_RNA) where: Base-Base interactions energy: -153.045 where: short stacking energy: -74.137 Base-Backbone interact. energy: -0.099 local terms energy: -78.866122 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -20.790 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -214.846295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846295 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -58.876 Base-Backbone interact. energy: -0.174 local terms energy: -76.849679 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -16.282 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: 352 Temperature: 1.100000 Total energy: -213.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931053 (E_RNA) where: Base-Base interactions energy: -137.043 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.004 local terms energy: -76.884455 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -23.152 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -154.053187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.053187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.053187 (E_RNA) where: Base-Base interactions energy: -95.629 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.139 local terms energy: -58.285631 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -135.112604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.112604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.112604 (E_RNA) where: Base-Base interactions energy: -70.284 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.065 local terms energy: -64.762842 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -15.537 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -84.893895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.893895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.893895 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.107 local terms energy: -55.607757 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -2.397 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -76.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.398725 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -23.343 Base-Backbone interact. energy: -0.025 local terms energy: -42.681717 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: 2.296 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -80.059943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.059943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.059943 (E_RNA) where: Base-Base interactions energy: -33.603 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.123 local terms energy: -46.333868 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -5.936 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -237.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.040533 (E_RNA) where: Base-Base interactions energy: -148.959 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.002 local terms energy: -88.079239 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.878 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -231.461080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.461080 (E_RNA) where: Base-Base interactions energy: -149.090 where: short stacking energy: -68.028 Base-Backbone interact. energy: -0.141 local terms energy: -82.229975 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -227.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279938 (E_RNA) where: Base-Base interactions energy: -144.140 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.034 local terms energy: -83.106028 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -224.738290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.738290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.738290 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.006 local terms energy: -80.763300 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -219.464877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.464877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464877 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.061 local terms energy: -71.016801 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -19.543 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: 353 Temperature: 1.150000 Total energy: -139.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.928029 (E_RNA) where: Base-Base interactions energy: -75.062 where: short stacking energy: -40.020 Base-Backbone interact. energy: -0.328 local terms energy: -64.538494 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -9.735 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -160.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.282717 (E_RNA) where: Base-Base interactions energy: -93.353 where: short stacking energy: -48.337 Base-Backbone interact. energy: 0.522 local terms energy: -67.451737 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -86.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021104 (E_RNA) where: Base-Base interactions energy: -24.163 where: short stacking energy: -24.163 Base-Backbone interact. energy: -1.008 local terms energy: -60.850168 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -85.522014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.522014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.522014 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.080 local terms energy: -53.500332 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -8.475 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -82.809898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.809898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.809898 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -23.020 Base-Backbone interact. energy: 0.379 local terms energy: -55.183400 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -238.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.072824 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.049 local terms energy: -81.757838 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -233.902578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.902578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.902578 (E_RNA) where: Base-Base interactions energy: -151.168 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.039 local terms energy: -82.696411 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -234.027694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027694 (E_RNA) where: Base-Base interactions energy: -151.498 where: short stacking energy: -73.055 Base-Backbone interact. energy: -0.017 local terms energy: -82.511865 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -224.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287137 (E_RNA) where: Base-Base interactions energy: -151.255 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.001 local terms energy: -73.031111 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -214.210689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.210689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.210689 (E_RNA) where: Base-Base interactions energy: -139.632 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.047 local terms energy: -74.532271 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -139.762027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.762027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.762027 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.077 local terms energy: -59.832366 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -170.386638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.386638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.386638 (E_RNA) where: Base-Base interactions energy: -108.300 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.138 local terms energy: -61.948156 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -86.178370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.178370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.178370 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -32.631 Base-Backbone interact. energy: 0.915 local terms energy: -54.462324 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -89.194084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.194084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.194084 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.020 local terms energy: -47.228118 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -133.323047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.323047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.323047 (E_RNA) where: Base-Base interactions energy: -70.647 where: short stacking energy: -25.574 Base-Backbone interact. energy: 0.255 local terms energy: -62.931233 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -235.726890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.726890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.726890 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -76.380 Base-Backbone interact. energy: 1.363 local terms energy: -80.617462 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -20.790 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -232.028443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028443 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.067 local terms energy: -81.329172 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -231.320698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320698 (E_RNA) where: Base-Base interactions energy: -149.601 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.010 local terms energy: -81.709892 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.897 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -220.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.208929 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.047 local terms energy: -74.719945 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -218.572181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.572181 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.001 local terms energy: -73.670005 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -7.819 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -200.857226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.857226 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.015 local terms energy: -68.714002 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -124.142231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.142231 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.297 local terms energy: -59.032154 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -81.998979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.998979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.998979 (E_RNA) where: Base-Base interactions energy: -32.277 where: short stacking energy: -31.132 Base-Backbone interact. energy: 0.379 local terms energy: -50.100997 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -111.372246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.372246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.372246 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -29.731 Base-Backbone interact. energy: 0.504 local terms energy: -61.483433 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -5.397 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -96.380206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.380206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380206 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -26.796 Base-Backbone interact. energy: -0.139 local terms energy: -37.342938 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -8.695 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -236.797449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.797449 (E_RNA) where: Base-Base interactions energy: -154.369 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.023 local terms energy: -82.405927 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.246 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -229.390855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390855 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.414 local terms energy: -81.130887 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -23.280 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -220.960649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.960649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960649 (E_RNA) where: Base-Base interactions energy: -144.122 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.865 local terms energy: -75.974017 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -18.807 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -222.142206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142206 (E_RNA) where: Base-Base interactions energy: -149.604 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.075 local terms energy: -72.462775 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -19.799 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -219.144859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.144859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144859 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.034 local terms energy: -72.351747 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -218.111856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.111856 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.185 local terms energy: -73.438330 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -92.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.937309 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.649 local terms energy: -54.054135 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -4.832 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -103.092351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.092351 (E_RNA) where: Base-Base interactions energy: -58.021 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.050 local terms energy: -45.021417 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -117.121064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.121064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.121064 (E_RNA) where: Base-Base interactions energy: -59.669 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.064 local terms energy: -57.387462 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -91.584382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.584382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.584382 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -19.423 Base-Backbone interact. energy: -1.422 local terms energy: -50.265657 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -219.835945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.835945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835945 (E_RNA) where: Base-Base interactions energy: -144.103 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.690 local terms energy: -75.042837 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -19.873 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: 357 Temperature: 0.950000 Total energy: -230.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278863 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.006 local terms energy: -80.170095 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -233.711246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.711246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711246 (E_RNA) where: Base-Base interactions energy: -156.357 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.003 local terms energy: -77.351811 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -225.084735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.084735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.084735 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.084 local terms energy: -70.650833 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -213.281634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.281634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.281634 (E_RNA) where: Base-Base interactions energy: -136.543 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.040 local terms energy: -76.698589 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -18.700 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -209.894170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894170 (E_RNA) where: Base-Base interactions energy: -139.237 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.061 local terms energy: -70.595495 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -95.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.103954 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.109 local terms energy: -58.854526 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -110.068355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068355 (E_RNA) where: Base-Base interactions energy: -41.818 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.105 local terms energy: -68.145218 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -7.490 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: 357 Temperature: 1.300000 Total energy: -95.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345146 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.453 local terms energy: -52.672559 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -91.612137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.612137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.612137 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -16.359 Base-Backbone interact. energy: -0.241 local terms energy: -50.868064 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -236.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.695361 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.007 local terms energy: -80.217396 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -239.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.823372 (E_RNA) where: Base-Base interactions energy: -157.740 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.011 local terms energy: -82.072508 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -22.719 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -230.434149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.434149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.434149 (E_RNA) where: Base-Base interactions energy: -148.560 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.297 local terms energy: -81.577223 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -221.716985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.716985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.716985 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.083 local terms energy: -77.861937 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -216.916175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916175 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -66.466 Base-Backbone interact. energy: -0.005 local terms energy: -73.730551 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -217.452372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.452372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452372 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.005 local terms energy: -73.844312 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -79.273667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.273667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.273667 (E_RNA) where: Base-Base interactions energy: -28.963 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.317 local terms energy: -49.993574 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -94.174158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.174158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174158 (E_RNA) where: Base-Base interactions energy: -36.252 where: short stacking energy: -36.252 Base-Backbone interact. energy: 0.755 local terms energy: -58.676946 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -118.320563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.320563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.320563 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.026 local terms energy: -46.484986 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -84.128528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.128528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.128528 (E_RNA) where: Base-Base interactions energy: -37.080 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.118 local terms energy: -46.929671 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -0.474 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -236.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.579686 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.003 local terms energy: -78.274378 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -237.015640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015640 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.004 local terms energy: -79.502228 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -21.886 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -233.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017487 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.002 local terms energy: -86.429916 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.108 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -225.559305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.559305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.559305 (E_RNA) where: Base-Base interactions energy: -151.002 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.072 local terms energy: -74.485166 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -224.085734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.085734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.085734 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -59.771 Base-Backbone interact. energy: 0.175 local terms energy: -75.679147 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -21.029 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -222.155046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.155046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.155046 (E_RNA) where: Base-Base interactions energy: -145.686 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.061 local terms energy: -76.408164 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -91.695619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.695619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.695619 (E_RNA) where: Base-Base interactions energy: -40.970 where: short stacking energy: -32.642 Base-Backbone interact. energy: -0.129 local terms energy: -50.597333 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -86.329348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.329348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.329348 (E_RNA) where: Base-Base interactions energy: -28.349 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.149 local terms energy: -57.831639 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -85.925718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.925718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.925718 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.095 local terms energy: -53.264932 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -85.261781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.261781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.261781 (E_RNA) where: Base-Base interactions energy: -29.370 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.051 local terms energy: -55.841322 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -240.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.025140 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.018 local terms energy: -81.216833 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -24.073 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -234.996549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.996549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.996549 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.001 local terms energy: -77.932352 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -231.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.909392 (E_RNA) where: Base-Base interactions energy: -155.473 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.006 local terms energy: -76.430692 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -223.684570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.684570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684570 (E_RNA) where: Base-Base interactions energy: -145.113 where: short stacking energy: -70.628 Base-Backbone interact. energy: 0.628 local terms energy: -79.199884 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -222.935330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935330 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -73.250 Base-Backbone interact. energy: 0.000 local terms energy: -76.974082 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.458 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -215.783668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.783668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.783668 (E_RNA) where: Base-Base interactions energy: -138.060 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.010 local terms energy: -77.713961 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -21.187 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -84.941963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.941963 (E_RNA) where: Base-Base interactions energy: -37.563 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.458 local terms energy: -46.921336 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -7.289 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -105.207171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.207171 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.103 local terms energy: -49.619626 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -78.019891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.019891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.019891 (E_RNA) where: Base-Base interactions energy: -30.540 where: short stacking energy: -23.577 Base-Backbone interact. energy: 0.628 local terms energy: -48.107300 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -85.226023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.226023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.226023 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -23.049 Base-Backbone interact. energy: -0.131 local terms energy: -51.659837 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -238.482677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.482677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.482677 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -72.638 Base-Backbone interact. energy: 0.605 local terms energy: -81.398411 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.931 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: 361 Temperature: 0.950000 Total energy: -234.119050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.119050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.119050 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -73.940 Base-Backbone interact. energy: 0.563 local terms energy: -76.772360 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -230.290662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.290662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.290662 (E_RNA) where: Base-Base interactions energy: -154.476 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.003 local terms energy: -75.811541 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -224.414168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.414168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.414168 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -71.508 Base-Backbone interact. energy: 1.003 local terms energy: -74.421730 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -21.345 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -220.357560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.357560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.357560 (E_RNA) where: Base-Base interactions energy: -142.105 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.006 local terms energy: -78.246766 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -22.831 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -229.349399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.349399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.349399 (E_RNA) where: Base-Base interactions energy: -154.206 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.006 local terms energy: -75.137349 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -107.834179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.834179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.834179 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -32.884 Base-Backbone interact. energy: -0.097 local terms energy: -55.884534 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -87.287798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.287798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.287798 (E_RNA) where: Base-Base interactions energy: -37.127 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.898 local terms energy: -49.263661 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -9.843 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -93.214840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.214840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.214840 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.176 local terms energy: -54.903127 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -85.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.333001 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -32.263 Base-Backbone interact. energy: -0.112 local terms energy: -52.957985 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -10.054 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: 362 Temperature: 0.900000 Total energy: -247.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.209238 (E_RNA) where: Base-Base interactions energy: -161.594 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.008 local terms energy: -85.607456 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -234.855035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.855035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.855035 (E_RNA) where: Base-Base interactions energy: -155.531 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.008 local terms energy: -79.315891 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.299 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -234.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.290401 (E_RNA) where: Base-Base interactions energy: -154.788 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.021 local terms energy: -79.480455 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.384 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -221.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.339403 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -67.921 Base-Backbone interact. energy: 0.163 local terms energy: -74.319347 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -218.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.813004 (E_RNA) where: Base-Base interactions energy: -139.226 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.001 local terms energy: -79.586416 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -8.706 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -214.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.603162 (E_RNA) where: Base-Base interactions energy: -135.532 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.043 local terms energy: -79.028714 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.224 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -98.393174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.393174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.393174 (E_RNA) where: Base-Base interactions energy: -45.931 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.082 local terms energy: -52.379430 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -135.625274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.625274 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.201 local terms energy: -55.943074 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -11.991 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -89.976489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.976489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.976489 (E_RNA) where: Base-Base interactions energy: -36.245 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.070 local terms energy: -53.660775 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -73.516623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.516623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.516623 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -23.658 Base-Backbone interact. energy: -1.067 local terms energy: -48.791662 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -232.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.770039 (E_RNA) where: Base-Base interactions energy: -150.350 where: short stacking energy: -71.333 Base-Backbone interact. energy: 0.099 local terms energy: -82.518580 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -13.610 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -231.880363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.880363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.880363 (E_RNA) where: Base-Base interactions energy: -151.997 where: short stacking energy: -70.812 Base-Backbone interact. energy: 1.511 local terms energy: -81.394459 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.262 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -228.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.433496 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.040 local terms energy: -75.514399 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -233.020989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.020989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.020989 (E_RNA) where: Base-Base interactions energy: -155.141 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.008 local terms energy: -77.871959 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -11.023 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -216.157087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.157087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.157087 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.032 local terms energy: -74.899266 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.636 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -218.957285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957285 (E_RNA) where: Base-Base interactions energy: -143.695 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.008 local terms energy: -75.253550 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -89.479337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479337 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.152 local terms energy: -55.257786 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -2.658 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -162.351034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.351034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.351034 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.007 local terms energy: -58.076554 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -79.800504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.800504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.800504 (E_RNA) where: Base-Base interactions energy: -29.205 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.120 local terms energy: -50.475606 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -2.934 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -89.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.572681 (E_RNA) where: Base-Base interactions energy: -36.643 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.642 local terms energy: -52.288016 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -235.009321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.009321 (E_RNA) where: Base-Base interactions energy: -145.891 where: short stacking energy: -71.237 Base-Backbone interact. energy: 0.429 local terms energy: -89.547032 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -235.873721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.873721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.873721 (E_RNA) where: Base-Base interactions energy: -159.333 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.002 local terms energy: -76.538337 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -227.098545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.098545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.098545 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -74.274 Base-Backbone interact. energy: 0.524 local terms energy: -74.718787 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -218.439270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.439270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.439270 (E_RNA) where: Base-Base interactions energy: -145.243 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.356 local terms energy: -72.840100 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -216.639940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.639940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.639940 (E_RNA) where: Base-Base interactions energy: -134.114 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.795 local terms energy: -81.730821 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -217.267957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.267957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.267957 (E_RNA) where: Base-Base interactions energy: -146.844 where: short stacking energy: -65.276 Base-Backbone interact. energy: 0.308 local terms energy: -70.732612 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -19.292 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -165.757780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.757780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.757780 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -50.353 Base-Backbone interact. energy: -0.003 local terms energy: -72.706030 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -86.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.179062 (E_RNA) where: Base-Base interactions energy: -36.776 where: short stacking energy: -34.357 Base-Backbone interact. energy: -0.123 local terms energy: -49.280426 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -77.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.736041 (E_RNA) where: Base-Base interactions energy: -25.062 where: short stacking energy: -23.715 Base-Backbone interact. energy: -0.126 local terms energy: -52.547782 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -5.036 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: 364 Temperature: 1.350000 Total energy: -75.744406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.744406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.744406 (E_RNA) where: Base-Base interactions energy: -25.591 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.381 local terms energy: -49.772591 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: 0.583 tors. eta vs tors. theta energy: 1.726 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -239.683678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.683678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683678 (E_RNA) where: Base-Base interactions energy: -160.273 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.027 local terms energy: -79.383445 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -23.009 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -239.061825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.061825 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -73.038 Base-Backbone interact. energy: 0.081 local terms energy: -75.192270 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.924 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -218.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.614978 (E_RNA) where: Base-Base interactions energy: -146.319 where: short stacking energy: -68.773 Base-Backbone interact. energy: 0.636 local terms energy: -72.932121 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -222.355643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.355643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.355643 (E_RNA) where: Base-Base interactions energy: -145.239 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.000 local terms energy: -77.116612 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -10.350 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -229.681480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.681480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.681480 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.014 local terms energy: -67.034624 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -209.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002438 (E_RNA) where: Base-Base interactions energy: -146.245 where: short stacking energy: -71.457 Base-Backbone interact. energy: 0.434 local terms energy: -63.191387 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -152.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.522224 (E_RNA) where: Base-Base interactions energy: -94.216 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.214 local terms energy: -58.092101 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -86.106735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.106735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.106735 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.524 local terms energy: -57.635864 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -94.223034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.223034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.223034 (E_RNA) where: Base-Base interactions energy: -33.998 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.451 local terms energy: -59.774101 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -80.699180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.699180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.699180 (E_RNA) where: Base-Base interactions energy: -23.462 where: short stacking energy: -23.462 Base-Backbone interact. energy: 1.177 local terms energy: -58.413778 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -242.711424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.711424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.711424 (E_RNA) where: Base-Base interactions energy: -156.878 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.015 local terms energy: -85.818599 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -232.996146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.996146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996146 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.003 local terms energy: -78.079734 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -230.301972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.301972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301972 (E_RNA) where: Base-Base interactions energy: -148.828 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.000 local terms energy: -81.473979 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -224.579552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579552 (E_RNA) where: Base-Base interactions energy: -147.098 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.064 local terms energy: -77.417049 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -225.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.069637 (E_RNA) where: Base-Base interactions energy: -146.703 where: short stacking energy: -66.774 Base-Backbone interact. energy: -0.003 local terms energy: -78.364296 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -207.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.640550 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.218 local terms energy: -77.560468 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -136.886560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886560 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.256 local terms energy: -49.679095 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -94.527616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.527616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.527616 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.117 local terms energy: -57.214048 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -87.539215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.539215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.539215 (E_RNA) where: Base-Base interactions energy: -31.173 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.082 local terms energy: -56.284667 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -114.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.784793 (E_RNA) where: Base-Base interactions energy: -55.039 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.220 local terms energy: -59.525526 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -241.757814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757814 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.019 local terms energy: -78.659714 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -19.908 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -236.263316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.263316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.263316 (E_RNA) where: Base-Base interactions energy: -157.801 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.002 local terms energy: -78.460611 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -22.286 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -232.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.571709 (E_RNA) where: Base-Base interactions energy: -146.208 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.043 local terms energy: -86.320702 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.421 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -228.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.972962 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.005 local terms energy: -78.371283 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -220.963978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.963978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.963978 (E_RNA) where: Base-Base interactions energy: -143.419 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.003 local terms energy: -77.541815 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -19.960 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -170.839406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.839406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.839406 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -45.954 Base-Backbone interact. energy: -0.004 local terms energy: -64.523635 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -136.445425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.445425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.445425 (E_RNA) where: Base-Base interactions energy: -75.834 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.190 local terms energy: -60.422134 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.112 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -89.783027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783027 (E_RNA) where: Base-Base interactions energy: -37.923 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.012 local terms energy: -51.847583 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -80.042400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.042400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.042400 (E_RNA) where: Base-Base interactions energy: -32.086 where: short stacking energy: -31.679 Base-Backbone interact. energy: -0.015 local terms energy: -47.941257 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -0.426 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -114.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.677243 (E_RNA) where: Base-Base interactions energy: -62.135 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.177 local terms energy: -52.365410 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -239.275735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.275735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.275735 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.007 local terms energy: -82.845448 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -23.678 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -240.683077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.683077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.683077 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -69.404 Base-Backbone interact. energy: 0.462 local terms energy: -81.643221 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -222.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145437 (E_RNA) where: Base-Base interactions energy: -149.556 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.285 local terms energy: -72.305260 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -225.790030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.790030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.790030 (E_RNA) where: Base-Base interactions energy: -152.233 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.004 local terms energy: -73.553728 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -212.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580835 (E_RNA) where: Base-Base interactions energy: -143.155 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.012 local terms energy: -69.413665 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -157.335651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.335651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.335651 (E_RNA) where: Base-Base interactions energy: -98.037 where: short stacking energy: -42.546 Base-Backbone interact. energy: -0.148 local terms energy: -59.150860 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -11.957 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: 368 Temperature: 1.200000 Total energy: -138.597864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.597864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.597864 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.282 local terms energy: -59.942237 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -90.740079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.740079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.740079 (E_RNA) where: Base-Base interactions energy: -39.046 where: short stacking energy: -39.046 Base-Backbone interact. energy: -0.033 local terms energy: -51.660493 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -90.825628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.825628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.825628 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -34.474 Base-Backbone interact. energy: -0.161 local terms energy: -53.559550 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -4.453 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -82.970431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.970431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.970431 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -35.861 Base-Backbone interact. energy: -0.009 local terms energy: -47.100311 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: 1.480 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -233.650006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.650006 (E_RNA) where: Base-Base interactions energy: -154.051 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.099 local terms energy: -79.500335 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -23.721 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: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -234.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225693 (E_RNA) where: Base-Base interactions energy: -152.989 where: short stacking energy: -77.394 Base-Backbone interact. energy: -0.002 local terms energy: -81.234681 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -23.166 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -236.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.571506 (E_RNA) where: Base-Base interactions energy: -155.819 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.001 local terms energy: -80.752148 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -21.704 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -222.536754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.536754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536754 (E_RNA) where: Base-Base interactions energy: -150.851 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.005 local terms energy: -71.680488 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -217.628191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.628191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.628191 (E_RNA) where: Base-Base interactions energy: -145.979 where: short stacking energy: -70.445 Base-Backbone interact. energy: -0.118 local terms energy: -71.531360 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -19.333 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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -138.555633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.555633 (E_RNA) where: Base-Base interactions energy: -79.424 where: short stacking energy: -37.064 Base-Backbone interact. energy: -0.017 local terms energy: -59.114454 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -141.119566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.119566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.119566 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.338 local terms energy: -56.932187 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -96.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.586043 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -22.521 Base-Backbone interact. energy: -0.062 local terms energy: -64.684631 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -96.758342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.758342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.758342 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -26.982 Base-Backbone interact. energy: -0.109 local terms energy: -55.468496 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -80.579026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.579026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.579026 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.137 local terms energy: -44.776121 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -3.784 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -234.865010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.865010 (E_RNA) where: Base-Base interactions energy: -151.539 where: short stacking energy: -78.903 Base-Backbone interact. energy: -0.009 local terms energy: -83.317019 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -230.030205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030205 (E_RNA) where: Base-Base interactions energy: -147.496 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.045 local terms energy: -82.489410 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.781 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -223.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796147 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.002 local terms energy: -76.953047 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -235.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.523830 (E_RNA) where: Base-Base interactions energy: -150.402 where: short stacking energy: -69.374 Base-Backbone interact. energy: -0.013 local terms energy: -85.108437 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -219.085223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085223 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -64.743 Base-Backbone interact. energy: -1.008 local terms energy: -75.577452 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -161.800741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.800741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.800741 (E_RNA) where: Base-Base interactions energy: -95.174 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.672 local terms energy: -65.955403 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.749 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -150.518766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.518766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.518766 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -51.096 Base-Backbone interact. energy: -0.125 local terms energy: -64.154012 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -9.034 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -89.153053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.153053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.153053 (E_RNA) where: Base-Base interactions energy: -38.077 where: short stacking energy: -33.402 Base-Backbone interact. energy: -0.281 local terms energy: -50.794680 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -3.536 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -93.629151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.629151 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.099 local terms energy: -57.101489 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -93.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.782591 (E_RNA) where: Base-Base interactions energy: -45.467 where: short stacking energy: -22.056 Base-Backbone interact. energy: -0.138 local terms energy: -48.178260 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -241.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.013622 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.643 local terms energy: -81.112854 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -228.481880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.481880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481880 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -73.614 Base-Backbone interact. energy: 0.012 local terms energy: -76.680638 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -234.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.935291 (E_RNA) where: Base-Base interactions energy: -150.280 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.805 local terms energy: -83.850699 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -10.914 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -223.405736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.405736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.405736 (E_RNA) where: Base-Base interactions energy: -131.903 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.014 local terms energy: -91.489181 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -227.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.809939 (E_RNA) where: Base-Base interactions energy: -146.420 where: short stacking energy: -66.501 Base-Backbone interact. energy: 0.612 local terms energy: -82.002188 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -146.859310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.859310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.859310 (E_RNA) where: Base-Base interactions energy: -90.427 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.388 local terms energy: -56.044465 where: bonds (distance) C4'-P energy: -7.110 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -10.195 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -146.136001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.136001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136001 (E_RNA) where: Base-Base interactions energy: -88.695 where: short stacking energy: -39.940 Base-Backbone interact. energy: 0.699 local terms energy: -58.139251 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.835 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -92.061787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.061787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.061787 (E_RNA) where: Base-Base interactions energy: -35.789 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.146 local terms energy: -56.126945 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -1.150 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -81.650501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.650501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.650501 (E_RNA) where: Base-Base interactions energy: -27.045 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.083 local terms energy: -54.522605 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -0.975 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -76.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.356494 (E_RNA) where: Base-Base interactions energy: -23.183 where: short stacking energy: -22.959 Base-Backbone interact. energy: -0.262 local terms energy: -52.912295 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.379 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -242.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.060217 (E_RNA) where: Base-Base interactions energy: -163.030 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.002 local terms energy: -79.027610 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -231.143469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.143469 (E_RNA) where: Base-Base interactions energy: -151.838 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.052 local terms energy: -79.253447 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -232.559879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.559879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.559879 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.123 local terms energy: -82.778342 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -224.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413063 (E_RNA) where: Base-Base interactions energy: -146.406 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.603 local terms energy: -77.404246 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -18.434 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -215.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567962 (E_RNA) where: Base-Base interactions energy: -142.334 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.082 local terms energy: -73.151651 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -122.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.345995 (E_RNA) where: Base-Base interactions energy: -74.963 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.076 local terms energy: -47.307301 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -137.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.406421 (E_RNA) where: Base-Base interactions energy: -85.675 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.232 local terms energy: -51.498960 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -7.616 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -90.048259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.048259 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.094 local terms energy: -43.875110 where: bonds (distance) C4'-P energy: -8.744 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -6.842 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -101.225209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.225209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.225209 (E_RNA) where: Base-Base interactions energy: -39.380 where: short stacking energy: -39.380 Base-Backbone interact. energy: -0.118 local terms energy: -61.726638 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -9.941 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -75.903364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.903364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.903364 (E_RNA) where: Base-Base interactions energy: -25.549 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.155 local terms energy: -50.198630 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -231.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.258553 (E_RNA) where: Base-Base interactions energy: -155.478 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.679 local terms energy: -75.101365 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -232.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.403212 (E_RNA) where: Base-Base interactions energy: -157.098 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.010 local terms energy: -75.294947 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -226.949393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949393 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.150 local terms energy: -69.956113 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -223.114750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.114750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.114750 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -67.265 Base-Backbone interact. energy: -0.076 local terms energy: -80.733459 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -229.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.730069 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -71.908 Base-Backbone interact. energy: 0.331 local terms energy: -84.389149 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -158.132161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.132161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.132161 (E_RNA) where: Base-Base interactions energy: -91.213 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.075 local terms energy: -66.843723 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -122.313882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.313882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.313882 (E_RNA) where: Base-Base interactions energy: -65.725 where: short stacking energy: -34.293 Base-Backbone interact. energy: 0.220 local terms energy: -56.809106 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -87.147709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.147709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.147709 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.269 local terms energy: -51.162748 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -84.919715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.919715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.919715 (E_RNA) where: Base-Base interactions energy: -27.366 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.069 local terms energy: -57.484609 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -4.433 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -80.481306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.481306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.481306 (E_RNA) where: Base-Base interactions energy: -29.452 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.204 local terms energy: -50.825483 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -2.911 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: 374 Temperature: 0.900000 Total energy: -238.274131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.274131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.274131 (E_RNA) where: Base-Base interactions energy: -157.267 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.004 local terms energy: -81.003426 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.579 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -238.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679404 (E_RNA) where: Base-Base interactions energy: -152.673 where: short stacking energy: -73.047 Base-Backbone interact. energy: 0.662 local terms energy: -86.667536 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -231.779775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.779775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.779775 (E_RNA) where: Base-Base interactions energy: -150.392 where: short stacking energy: -71.093 Base-Backbone interact. energy: -0.108 local terms energy: -81.279378 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -22.060 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -213.331667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331667 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -69.451 Base-Backbone interact. energy: 0.037 local terms energy: -68.821380 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -19.100 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -220.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379172 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.211 local terms energy: -78.475061 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -133.733606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.733606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.733606 (E_RNA) where: Base-Base interactions energy: -76.727 where: short stacking energy: -43.498 Base-Backbone interact. energy: -0.235 local terms energy: -56.771230 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -90.232053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.232053 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -27.753 Base-Backbone interact. energy: 0.039 local terms energy: -54.476197 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.209 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -121.569475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.569475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.569475 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -32.969 Base-Backbone interact. energy: 0.626 local terms energy: -55.641516 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -76.460223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.460223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.460223 (E_RNA) where: Base-Base interactions energy: -18.798 where: short stacking energy: -18.798 Base-Backbone interact. energy: -0.237 local terms energy: -57.425142 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -82.105993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.105993 (E_RNA) where: Base-Base interactions energy: -27.624 where: short stacking energy: -27.028 Base-Backbone interact. energy: 0.230 local terms energy: -54.712548 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -8.795 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -235.413183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.413183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.413183 (E_RNA) where: Base-Base interactions energy: -154.533 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.093 local terms energy: -80.786874 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -225.428360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428360 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -72.025 Base-Backbone interact. energy: -0.007 local terms energy: -77.487062 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.289 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -231.528018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.528018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.528018 (E_RNA) where: Base-Base interactions energy: -156.732 where: short stacking energy: -75.682 Base-Backbone interact. energy: 0.427 local terms energy: -75.222521 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -21.257 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -225.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.908417 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.004 local terms energy: -74.755217 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -220.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124049 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.340 local terms energy: -70.329059 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -99.113949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.113949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113949 (E_RNA) where: Base-Base interactions energy: -52.581 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.198 local terms energy: -46.335094 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -141.752292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.752292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.752292 (E_RNA) where: Base-Base interactions energy: -83.441 where: short stacking energy: -40.600 Base-Backbone interact. energy: -0.056 local terms energy: -58.255429 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -84.724570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.724570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.724570 (E_RNA) where: Base-Base interactions energy: -25.788 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.149 local terms energy: -58.788169 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -11.749 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -109.755928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.755928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.755928 (E_RNA) where: Base-Base interactions energy: -64.435 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.038 local terms energy: -45.283483 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -2.224 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -111.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.148074 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -34.780 Base-Backbone interact. energy: -1.146 local terms energy: -55.164790 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -5.980 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -241.742745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.742745 (E_RNA) where: Base-Base interactions energy: -163.244 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.019 local terms energy: -78.479390 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -19.666 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -231.057277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.057277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.057277 (E_RNA) where: Base-Base interactions energy: -156.087 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.003 local terms energy: -74.967968 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -231.731448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.731448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.731448 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.001 local terms energy: -82.724074 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -222.076958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.076958 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.125 local terms energy: -81.323240 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -221.670934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.670934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.670934 (E_RNA) where: Base-Base interactions energy: -144.354 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.065 local terms energy: -77.252207 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -112.618843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.618843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.618843 (E_RNA) where: Base-Base interactions energy: -52.572 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.120 local terms energy: -59.926198 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -97.077123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.077123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.077123 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.074 local terms energy: -59.707505 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -135.410253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.410253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.410253 (E_RNA) where: Base-Base interactions energy: -76.509 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.142 local terms energy: -58.759297 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -90.715630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.715630 (E_RNA) where: Base-Base interactions energy: -35.492 where: short stacking energy: -35.492 Base-Backbone interact. energy: -0.322 local terms energy: -54.902071 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -96.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582070 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.146 local terms energy: -56.621988 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -1.427 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -234.546638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546638 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.050 local terms energy: -81.383613 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -238.641238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.641238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.641238 (E_RNA) where: Base-Base interactions energy: -157.090 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.001 local terms energy: -81.550450 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -230.664390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.664390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.664390 (E_RNA) where: Base-Base interactions energy: -159.359 where: short stacking energy: -74.072 Base-Backbone interact. energy: -1.505 local terms energy: -69.800640 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -223.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.347018 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.002 local terms energy: -76.853925 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -12.199 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -216.518866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.518866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.518866 (E_RNA) where: Base-Base interactions energy: -142.672 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.023 local terms energy: -73.824418 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -109.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635125 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -40.480 Base-Backbone interact. energy: 0.265 local terms energy: -69.419714 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -95.794214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794214 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -38.371 Base-Backbone interact. energy: 0.367 local terms energy: -52.032372 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -94.766135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.766135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766135 (E_RNA) where: Base-Base interactions energy: -46.665 where: short stacking energy: -32.904 Base-Backbone interact. energy: -0.132 local terms energy: -47.968378 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -145.255149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.255149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255149 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.139 local terms energy: -61.127360 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -8.377 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -89.125769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.125769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.125769 (E_RNA) where: Base-Base interactions energy: -30.692 where: short stacking energy: -31.592 Base-Backbone interact. energy: -1.055 local terms energy: -57.379167 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -9.214 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -243.331744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331744 (E_RNA) where: Base-Base interactions energy: -158.805 where: short stacking energy: -71.689 Base-Backbone interact. energy: -0.003 local terms energy: -84.524121 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -238.271479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.271479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271479 (E_RNA) where: Base-Base interactions energy: -159.155 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.001 local terms energy: -79.115452 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -229.713588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.713588 (E_RNA) where: Base-Base interactions energy: -147.678 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.008 local terms energy: -82.027833 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -221.083649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083649 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.062 local terms energy: -72.866653 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -21.262 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -214.248636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248636 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.110 local terms energy: -69.392226 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -129.119362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.119362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.119362 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.011 local terms energy: -60.524835 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -91.095209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095209 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -31.866 Base-Backbone interact. energy: -0.056 local terms energy: -57.601539 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -95.157540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.157540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.157540 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.086 local terms energy: -48.128468 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -140.767834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.767834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.767834 (E_RNA) where: Base-Base interactions energy: -76.308 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.137 local terms energy: -64.322852 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -7.581 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -76.559131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.559131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.559131 (E_RNA) where: Base-Base interactions energy: -27.451 where: short stacking energy: -27.451 Base-Backbone interact. energy: 0.721 local terms energy: -49.829369 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -5.248 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -4.593 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -234.745822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.745822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.745822 (E_RNA) where: Base-Base interactions energy: -162.337 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.021 local terms energy: -72.387807 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -20.730 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -229.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677243 (E_RNA) where: Base-Base interactions energy: -144.929 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.002 local terms energy: -84.746435 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -233.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.140286 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -72.145 Base-Backbone interact. energy: 0.493 local terms energy: -80.148297 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -221.381263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.381263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.381263 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -66.192 Base-Backbone interact. energy: -0.101 local terms energy: -72.835803 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -216.032268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.032268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.032268 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -75.139 Base-Backbone interact. energy: -0.012 local terms energy: -63.522683 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -132.939142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.939142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.939142 (E_RNA) where: Base-Base interactions energy: -76.919 where: short stacking energy: -35.849 Base-Backbone interact. energy: 3.147 local terms energy: -59.167295 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -99.725976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725976 (E_RNA) where: Base-Base interactions energy: -49.124 where: short stacking energy: -41.576 Base-Backbone interact. energy: -1.287 local terms energy: -49.315134 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -2.630 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -136.298308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.298308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.298308 (E_RNA) where: Base-Base interactions energy: -78.993 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.026 local terms energy: -57.278752 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -6.505 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -75.988233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.988233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.988233 (E_RNA) where: Base-Base interactions energy: -28.455 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.450 local terms energy: -47.083027 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -71.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.641660 (E_RNA) where: Base-Base interactions energy: -18.242 where: short stacking energy: -18.242 Base-Backbone interact. energy: -0.038 local terms energy: -53.361781 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -243.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.207526 (E_RNA) where: Base-Base interactions energy: -161.751 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.008 local terms energy: -81.448501 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.289 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -233.873220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873220 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -76.484 Base-Backbone interact. energy: -0.032 local terms energy: -79.385151 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -229.722320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.722320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.722320 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.041 local terms energy: -79.954318 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -227.734023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.734023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.734023 (E_RNA) where: Base-Base interactions energy: -152.969 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.002 local terms energy: -74.762274 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -213.783361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.783361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.783361 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -69.448 Base-Backbone interact. energy: 1.010 local terms energy: -74.283941 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -16.235 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -138.220287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.220287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.220287 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.041 local terms energy: -62.809061 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -153.041367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.041367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.041367 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.340 local terms energy: -65.401732 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -91.352262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.352262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.352262 (E_RNA) where: Base-Base interactions energy: -39.954 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.060 local terms energy: -51.338851 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -81.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.478577 (E_RNA) where: Base-Base interactions energy: -26.292 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.359 local terms energy: -54.827675 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -80.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.789936 (E_RNA) where: Base-Base interactions energy: -24.225 where: short stacking energy: -24.225 Base-Backbone interact. energy: -0.035 local terms energy: -56.529857 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -239.112242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.112242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112242 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -78.353 Base-Backbone interact. energy: -0.004 local terms energy: -82.421935 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -235.605481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.605481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.605481 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.354 local terms energy: -80.765584 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -234.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.601446 (E_RNA) where: Base-Base interactions energy: -153.406 where: short stacking energy: -79.850 Base-Backbone interact. energy: 1.059 local terms energy: -82.254978 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -212.742238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.742238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.742238 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.111 local terms energy: -77.964016 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.788 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -225.034285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.034285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.034285 (E_RNA) where: Base-Base interactions energy: -147.552 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.003 local terms energy: -77.479408 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -141.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287948 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -40.145 Base-Backbone interact. energy: -0.073 local terms energy: -60.865207 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -5.422 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -144.836604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.836604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.836604 (E_RNA) where: Base-Base interactions energy: -98.540 where: short stacking energy: -44.409 Base-Backbone interact. energy: 1.142 local terms energy: -47.438903 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -90.144797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.144797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.144797 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.052 local terms energy: -57.202234 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -86.385921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.385921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.385921 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.200 local terms energy: -60.408402 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.149 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -89.435511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435511 (E_RNA) where: Base-Base interactions energy: -31.799 where: short stacking energy: -31.799 Base-Backbone interact. energy: 0.337 local terms energy: -57.972646 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -5.835 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -235.632357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.632357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.632357 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.002 local terms energy: -73.789244 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -233.113742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.113742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.113742 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.056 local terms energy: -85.559154 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -228.161756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161756 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.021 local terms energy: -80.843825 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -21.734 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -219.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.869621 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -67.763 Base-Backbone interact. energy: -0.027 local terms energy: -72.918655 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -223.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.697126 (E_RNA) where: Base-Base interactions energy: -147.017 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.004 local terms energy: -76.676539 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -152.830993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.830993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.830993 (E_RNA) where: Base-Base interactions energy: -88.193 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.550 local terms energy: -64.088769 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -13.432 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -131.767481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.767481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.767481 (E_RNA) where: Base-Base interactions energy: -74.487 where: short stacking energy: -33.513 Base-Backbone interact. energy: 0.291 local terms energy: -57.572101 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -92.776555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.776555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776555 (E_RNA) where: Base-Base interactions energy: -32.852 where: short stacking energy: -30.396 Base-Backbone interact. energy: -0.243 local terms energy: -59.681232 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -118.699016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699016 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -35.405 Base-Backbone interact. energy: -0.200 local terms energy: -56.094351 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -92.230707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.230707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.230707 (E_RNA) where: Base-Base interactions energy: -35.763 where: short stacking energy: -35.763 Base-Backbone interact. energy: 0.945 local terms energy: -57.412719 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -7.841 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -243.425647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.425647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.425647 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.048 local terms energy: -82.666557 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.650 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -228.305406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.305406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.305406 (E_RNA) where: Base-Base interactions energy: -154.803 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.021 local terms energy: -73.481216 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -233.830286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.830286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.830286 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -67.891 Base-Backbone interact. energy: 0.076 local terms energy: -78.400675 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -21.174 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -225.585421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585421 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.034 local terms energy: -77.518841 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -222.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.164054 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.002 local terms energy: -81.925848 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -12.437 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -110.602395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.602395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.602395 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.170 local terms energy: -61.762612 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -166.807899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.807899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807899 (E_RNA) where: Base-Base interactions energy: -108.344 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.198 local terms energy: -58.265950 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -117.234859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234859 (E_RNA) where: Base-Base interactions energy: -65.111 where: short stacking energy: -36.211 Base-Backbone interact. energy: -0.058 local terms energy: -52.065778 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -84.904849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.904849 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.001 local terms energy: -51.715685 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -78.769766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.769766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.769766 (E_RNA) where: Base-Base interactions energy: -29.046 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.046 local terms energy: -49.678251 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -2.731 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -236.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686030 (E_RNA) where: Base-Base interactions energy: -156.503 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.020 local terms energy: -80.163328 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -234.186153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.186153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.186153 (E_RNA) where: Base-Base interactions energy: -149.724 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.021 local terms energy: -84.440936 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.431 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -233.581864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.581864 (E_RNA) where: Base-Base interactions energy: -156.496 where: short stacking energy: -74.802 Base-Backbone interact. energy: 0.171 local terms energy: -77.257015 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.703 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -223.302088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.302088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.302088 (E_RNA) where: Base-Base interactions energy: -146.569 where: short stacking energy: -71.376 Base-Backbone interact. energy: 0.148 local terms energy: -76.881214 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.720 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -189.575182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575182 (E_RNA) where: Base-Base interactions energy: -123.381 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.001 local terms energy: -66.192256 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -103.897636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897636 (E_RNA) where: Base-Base interactions energy: -42.359 where: short stacking energy: -35.276 Base-Backbone interact. energy: -0.326 local terms energy: -61.212518 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -146.447839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.447839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.447839 (E_RNA) where: Base-Base interactions energy: -87.478 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.159 local terms energy: -58.811542 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -111.427903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.427903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.427903 (E_RNA) where: Base-Base interactions energy: -54.565 where: short stacking energy: -31.880 Base-Backbone interact. energy: 2.383 local terms energy: -59.245615 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -5.881 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -112.077340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077340 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.815 local terms energy: -53.395605 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -73.453755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.453755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.453755 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.300 local terms energy: -44.176197 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: 5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -234.111699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111699 (E_RNA) where: Base-Base interactions energy: -153.564 where: short stacking energy: -70.315 Base-Backbone interact. energy: -0.007 local terms energy: -80.541086 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -237.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.913491 (E_RNA) where: Base-Base interactions energy: -153.324 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.028 local terms energy: -84.561569 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -16.079 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -227.884254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884254 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.006 local terms energy: -80.053639 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -222.807315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.807315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.807315 (E_RNA) where: Base-Base interactions energy: -151.907 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.012 local terms energy: -70.888255 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -180.652906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.652906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652906 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.106 local terms energy: -74.063609 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -164.781558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.781558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.781558 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.312 local terms energy: -65.874166 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -94.770558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.770558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.770558 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.610 local terms energy: -58.117376 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -117.810879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810879 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -35.041 Base-Backbone interact. energy: 0.806 local terms energy: -53.546292 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -107.662410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.662410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.662410 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.150 local terms energy: -46.475115 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -90.491513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.491513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.491513 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.444 local terms energy: -54.423818 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -241.576569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.576569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576569 (E_RNA) where: Base-Base interactions energy: -161.120 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.003 local terms energy: -80.454202 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -22.512 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -238.165861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.165861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.165861 (E_RNA) where: Base-Base interactions energy: -154.280 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.002 local terms energy: -83.883328 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -227.114056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114056 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.359 local terms energy: -78.671500 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -224.683235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.683235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.683235 (E_RNA) where: Base-Base interactions energy: -147.347 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.037 local terms energy: -77.299050 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -193.999267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.999267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.999267 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -54.259 Base-Backbone interact. energy: -1.279 local terms energy: -61.117541 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -11.572 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -186.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.310316 (E_RNA) where: Base-Base interactions energy: -122.842 where: short stacking energy: -54.549 Base-Backbone interact. energy: 2.428 local terms energy: -65.895572 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -118.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.313919 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.268 local terms energy: -47.465824 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -6.741 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -90.061281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.061281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.061281 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.034 local terms energy: -53.705296 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -89.402762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.402762 (E_RNA) where: Base-Base interactions energy: -39.396 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.294 local terms energy: -49.711982 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -71.620892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.620892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.620892 (E_RNA) where: Base-Base interactions energy: -20.730 where: short stacking energy: -8.045 Base-Backbone interact. energy: -0.268 local terms energy: -50.623646 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -233.105443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.105443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.105443 (E_RNA) where: Base-Base interactions energy: -153.564 where: short stacking energy: -78.430 Base-Backbone interact. energy: 1.755 local terms energy: -81.296771 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -21.935 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -223.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162603 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -70.109 Base-Backbone interact. energy: -0.078 local terms energy: -75.596210 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -22.364 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -219.687305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.687305 (E_RNA) where: Base-Base interactions energy: -147.049 where: short stacking energy: -67.229 Base-Backbone interact. energy: 0.027 local terms energy: -72.665056 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -219.925588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.925588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925588 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.008 local terms energy: -72.921151 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -182.804561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.804561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.804561 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.152 local terms energy: -65.807919 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -11.092 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: 387 Temperature: 1.150000 Total energy: -189.035853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.035853 (E_RNA) where: Base-Base interactions energy: -118.221 where: short stacking energy: -49.613 Base-Backbone interact. energy: -0.068 local terms energy: -70.745976 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -14.969 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -96.704086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.704086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704086 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -33.780 Base-Backbone interact. energy: -0.198 local terms energy: -62.725341 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -12.395 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -90.176532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176532 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.207 local terms energy: -54.047567 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -94.727496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.727496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.727496 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.053 local terms energy: -60.148305 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -81.309216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309216 (E_RNA) where: Base-Base interactions energy: -30.361 where: short stacking energy: -19.201 Base-Backbone interact. energy: -0.127 local terms energy: -50.820898 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -240.727484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.727484 (E_RNA) where: Base-Base interactions energy: -158.032 where: short stacking energy: -73.238 Base-Backbone interact. energy: -0.003 local terms energy: -82.692482 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.543 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -239.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.320183 (E_RNA) where: Base-Base interactions energy: -149.442 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.002 local terms energy: -89.876187 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -227.926113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.926113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926113 (E_RNA) where: Base-Base interactions energy: -147.668 where: short stacking energy: -69.647 Base-Backbone interact. energy: 0.461 local terms energy: -80.719352 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -225.134951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.134951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.134951 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.007 local terms energy: -71.657574 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -181.779824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.779824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.779824 (E_RNA) where: Base-Base interactions energy: -122.347 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.100 local terms energy: -59.332896 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -15.455 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -160.745472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.745472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.745472 (E_RNA) where: Base-Base interactions energy: -93.971 where: short stacking energy: -46.470 Base-Backbone interact. energy: -0.136 local terms energy: -66.638855 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -118.646190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.646190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.646190 (E_RNA) where: Base-Base interactions energy: -59.158 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.111 local terms energy: -59.377170 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -90.098268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.098268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.098268 (E_RNA) where: Base-Base interactions energy: -34.293 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.207 local terms energy: -55.598806 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -92.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.441532 (E_RNA) where: Base-Base interactions energy: -40.909 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.109 local terms energy: -51.423373 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -79.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.529792 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.105 local terms energy: -36.664249 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -5.481 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -0.964 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -239.802626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.802626 (E_RNA) where: Base-Base interactions energy: -152.239 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.019 local terms energy: -87.545344 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -22.373 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -232.770004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.770004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.770004 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.007 local terms energy: -82.706248 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.609 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -239.843539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843539 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.010 local terms energy: -82.957744 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -14.567 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -219.758352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.758352 (E_RNA) where: Base-Base interactions energy: -144.160 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.001 local terms energy: -75.597668 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -19.072 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -171.798500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.798500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.798500 (E_RNA) where: Base-Base interactions energy: -107.580 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.086 local terms energy: -64.132563 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -157.119543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.119543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.119543 (E_RNA) where: Base-Base interactions energy: -89.794 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.092 local terms energy: -67.233960 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -120.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419585 (E_RNA) where: Base-Base interactions energy: -69.438 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.365 local terms energy: -50.616565 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -1.978 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -92.080224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.080224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.080224 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -28.301 Base-Backbone interact. energy: 3.618 local terms energy: -53.922385 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -13.890 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -94.653317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.653317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.653317 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -30.874 Base-Backbone interact. energy: -0.112 local terms energy: -54.383287 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.946 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -77.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.784098 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.478 local terms energy: -45.776684 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -238.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.537661 (E_RNA) where: Base-Base interactions energy: -164.075 where: short stacking energy: -78.867 Base-Backbone interact. energy: 0.864 local terms energy: -75.327314 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -234.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477128 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.039 local terms energy: -85.392980 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.583 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -240.440290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.440290 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.004 local terms energy: -77.107965 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -229.250830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.250830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.250830 (E_RNA) where: Base-Base interactions energy: -150.616 where: short stacking energy: -74.160 Base-Backbone interact. energy: 0.201 local terms energy: -78.835742 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -21.993 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -184.204451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.204451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.204451 (E_RNA) where: Base-Base interactions energy: -124.108 where: short stacking energy: -61.256 Base-Backbone interact. energy: -0.109 local terms energy: -59.987498 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -13.669 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -141.875040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875040 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -37.445 Base-Backbone interact. energy: 0.193 local terms energy: -62.618611 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -95.219514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.219514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.219514 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -41.399 Base-Backbone interact. energy: -0.012 local terms energy: -53.808184 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -90.648329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.648329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648329 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.108 local terms energy: -58.868794 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -73.514390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.514390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.514390 (E_RNA) where: Base-Base interactions energy: -32.509 where: short stacking energy: -20.344 Base-Backbone interact. energy: -0.178 local terms energy: -40.828244 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -96.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.038209 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -14.296 Base-Backbone interact. energy: -0.106 local terms energy: -43.110757 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -242.833294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.833294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833294 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.065 local terms energy: -91.141134 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -232.829904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.829904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.829904 (E_RNA) where: Base-Base interactions energy: -154.555 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.005 local terms energy: -78.269738 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -222.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635982 (E_RNA) where: Base-Base interactions energy: -143.511 where: short stacking energy: -74.577 Base-Backbone interact. energy: -0.006 local terms energy: -79.118946 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -8.139 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -217.718529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.718529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.718529 (E_RNA) where: Base-Base interactions energy: -153.248 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.008 local terms energy: -64.462705 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -160.525757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.525757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.525757 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.074 local terms energy: -72.564611 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -13.091 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -137.258542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.258542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.258542 (E_RNA) where: Base-Base interactions energy: -71.649 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.107 local terms energy: -65.502985 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -97.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.054311 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.050 local terms energy: -63.086953 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -87.576749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.576749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.576749 (E_RNA) where: Base-Base interactions energy: -30.072 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.165 local terms energy: -57.339653 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -86.631523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.631523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.631523 (E_RNA) where: Base-Base interactions energy: -35.341 where: short stacking energy: -26.112 Base-Backbone interact. energy: 0.760 local terms energy: -52.050625 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -80.585575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.585575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.585575 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -26.446 Base-Backbone interact. energy: -0.314 local terms energy: -50.519249 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -234.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309631 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.019 local terms energy: -78.883067 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -21.404 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -240.452893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.452893 (E_RNA) where: Base-Base interactions energy: -154.867 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.117 local terms energy: -85.468692 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -231.768925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.768925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768925 (E_RNA) where: Base-Base interactions energy: -153.378 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.055 local terms energy: -78.335792 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -226.011319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.011319 (E_RNA) where: Base-Base interactions energy: -144.720 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.001 local terms energy: -81.290359 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -22.348 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -161.514887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.514887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.514887 (E_RNA) where: Base-Base interactions energy: -103.964 where: short stacking energy: -51.143 Base-Backbone interact. energy: 0.603 local terms energy: -58.153730 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -8.823 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -146.266183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266183 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.003 local terms energy: -66.048172 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -12.344 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -93.066263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066263 (E_RNA) where: Base-Base interactions energy: -39.503 where: short stacking energy: -36.225 Base-Backbone interact. energy: 0.359 local terms energy: -53.921510 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -89.218835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.218835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.218835 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -28.401 Base-Backbone interact. energy: 0.349 local terms energy: -59.451392 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -89.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817409 (E_RNA) where: Base-Base interactions energy: -31.489 where: short stacking energy: -29.075 Base-Backbone interact. energy: 1.662 local terms energy: -59.990832 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -80.411841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.411841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.411841 (E_RNA) where: Base-Base interactions energy: -36.286 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.269 local terms energy: -43.857025 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -238.880715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.880715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.880715 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -75.431 Base-Backbone interact. energy: -0.013 local terms energy: -78.671681 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -237.125021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.125021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125021 (E_RNA) where: Base-Base interactions energy: -155.946 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.010 local terms energy: -81.169289 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -230.664218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.664218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.664218 (E_RNA) where: Base-Base interactions energy: -147.510 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.008 local terms energy: -83.146795 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -23.311 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -215.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.525443 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.111 local terms energy: -74.181707 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -16.452 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -166.526871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.526871 (E_RNA) where: Base-Base interactions energy: -94.968 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.014 local terms energy: -71.544822 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -147.918575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.918575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.918575 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.005 local terms energy: -64.747777 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -11.830 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -101.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.933209 (E_RNA) where: Base-Base interactions energy: -51.678 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.148 local terms energy: -50.106697 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -89.154726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.154726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154726 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.106 local terms energy: -57.618807 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -79.318169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.318169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.318169 (E_RNA) where: Base-Base interactions energy: -24.732 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.403 local terms energy: -54.183262 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -76.443831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.443831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.443831 (E_RNA) where: Base-Base interactions energy: -23.469 where: short stacking energy: -21.689 Base-Backbone interact. energy: -0.291 local terms energy: -52.683710 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -240.622564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.622564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.622564 (E_RNA) where: Base-Base interactions energy: -156.774 where: short stacking energy: -77.626 Base-Backbone interact. energy: -0.003 local terms energy: -83.845631 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -240.303068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.303068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303068 (E_RNA) where: Base-Base interactions energy: -164.890 where: short stacking energy: -72.424 Base-Backbone interact. energy: 0.040 local terms energy: -75.452491 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -21.773 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -224.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.875604 (E_RNA) where: Base-Base interactions energy: -144.295 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.026 local terms energy: -80.554496 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.769 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -229.118714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118714 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.008 local terms energy: -80.581655 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -20.981 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -178.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.240853 (E_RNA) where: Base-Base interactions energy: -119.199 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.203 local terms energy: -58.838556 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -134.573483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.573483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.573483 (E_RNA) where: Base-Base interactions energy: -73.108 where: short stacking energy: -42.056 Base-Backbone interact. energy: -0.043 local terms energy: -61.422471 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -5.642 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -105.607202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607202 (E_RNA) where: Base-Base interactions energy: -49.689 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.043 local terms energy: -55.874529 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -3.413 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -142.722065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.722065 (E_RNA) where: Base-Base interactions energy: -76.313 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.398 local terms energy: -66.011340 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -10.315 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -87.539877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.539877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.539877 (E_RNA) where: Base-Base interactions energy: -40.366 where: short stacking energy: -25.136 Base-Backbone interact. energy: -0.162 local terms energy: -47.012398 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -87.044852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.044852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.044852 (E_RNA) where: Base-Base interactions energy: -40.485 where: short stacking energy: -26.604 Base-Backbone interact. energy: 3.347 local terms energy: -49.907695 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: 1.538 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -230.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.753165 (E_RNA) where: Base-Base interactions energy: -148.485 where: short stacking energy: -74.495 Base-Backbone interact. energy: 0.139 local terms energy: -82.406728 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -241.457065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.457065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.457065 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -70.059 Base-Backbone interact. energy: -0.012 local terms energy: -83.284089 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.472 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -238.170689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.170689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.170689 (E_RNA) where: Base-Base interactions energy: -155.720 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.632 local terms energy: -81.818023 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.629 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -218.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.412593 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.005 local terms energy: -80.062074 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -194.609252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.609252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609252 (E_RNA) where: Base-Base interactions energy: -127.176 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.092 local terms energy: -67.341697 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -17.366 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -145.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.901623 (E_RNA) where: Base-Base interactions energy: -81.981 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.018 local terms energy: -63.902810 where: bonds (distance) C4'-P energy: -9.052 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -131.595745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595745 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.215 local terms energy: -59.470353 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -140.177693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.177693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.177693 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -38.852 Base-Backbone interact. energy: 0.598 local terms energy: -63.351061 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -77.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.824766 (E_RNA) where: Base-Base interactions energy: -28.737 where: short stacking energy: -28.737 Base-Backbone interact. energy: 1.149 local terms energy: -50.236368 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: 1.531 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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -79.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.379637 (E_RNA) where: Base-Base interactions energy: -30.852 where: short stacking energy: -29.429 Base-Backbone interact. energy: -0.130 local terms energy: -48.398275 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -242.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.338402 (E_RNA) where: Base-Base interactions energy: -160.414 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.001 local terms energy: -81.923369 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.961 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -233.060123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.060123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.060123 (E_RNA) where: Base-Base interactions energy: -147.530 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.040 local terms energy: -85.489662 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -225.416669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.416669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.416669 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.022 local terms energy: -79.179538 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -223.847094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.847094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.847094 (E_RNA) where: Base-Base interactions energy: -146.368 where: short stacking energy: -68.654 Base-Backbone interact. energy: -0.011 local terms energy: -77.468732 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -229.194173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.194173 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.004 local terms energy: -72.766895 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -156.330875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.330875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.330875 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -55.760 Base-Backbone interact. energy: 0.572 local terms energy: -57.110264 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -149.321305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.321305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.321305 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.245 local terms energy: -63.549175 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -128.054616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054616 (E_RNA) where: Base-Base interactions energy: -73.988 where: short stacking energy: -32.608 Base-Backbone interact. energy: 0.393 local terms energy: -54.459186 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.748 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -84.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.870874 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -16.955 Base-Backbone interact. energy: -0.946 local terms energy: -46.807240 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: 1.652 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -104.469077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469077 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -22.414 Base-Backbone interact. energy: -0.174 local terms energy: -47.406076 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -235.562147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.562147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.562147 (E_RNA) where: Base-Base interactions energy: -158.442 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.047 local terms energy: -77.072742 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -238.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.565049 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.012 local terms energy: -85.403199 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.463 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -222.623138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.623138 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.005 local terms energy: -79.004000 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -19.778 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -224.558453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.558453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.558453 (E_RNA) where: Base-Base interactions energy: -147.822 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.049 local terms energy: -76.687381 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -20.259 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: 397 Temperature: 1.100000 Total energy: -215.071699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071699 (E_RNA) where: Base-Base interactions energy: -143.324 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.017 local terms energy: -71.730749 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -133.261796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.261796 (E_RNA) where: Base-Base interactions energy: -73.123 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.188 local terms energy: -59.950873 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -164.628012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.628012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.628012 (E_RNA) where: Base-Base interactions energy: -106.879 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.944 local terms energy: -56.804684 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -91.269365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269365 (E_RNA) where: Base-Base interactions energy: -30.367 where: short stacking energy: -21.674 Base-Backbone interact. energy: -0.879 local terms energy: -60.023606 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -12.953 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -84.919169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.919169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.919169 (E_RNA) where: Base-Base interactions energy: -28.117 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.205 local terms energy: -56.597314 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -132.495183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.495183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.495183 (E_RNA) where: Base-Base interactions energy: -72.623 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.231 local terms energy: -59.640799 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -235.290659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.290659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.290659 (E_RNA) where: Base-Base interactions energy: -156.694 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.064 local terms energy: -78.532059 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -234.710936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.710936 (E_RNA) where: Base-Base interactions energy: -152.436 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.002 local terms energy: -82.273509 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -239.131593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131593 (E_RNA) where: Base-Base interactions energy: -156.191 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.017 local terms energy: -82.923541 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -23.179 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -226.039553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.039553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.039553 (E_RNA) where: Base-Base interactions energy: -150.873 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.069 local terms energy: -75.097537 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -223.141190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.141190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.141190 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.037 local terms energy: -77.086602 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -21.576 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -158.839980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.839980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.839980 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.056 local terms energy: -64.770232 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -152.261902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.261902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.261902 (E_RNA) where: Base-Base interactions energy: -88.574 where: short stacking energy: -42.583 Base-Backbone interact. energy: 0.726 local terms energy: -64.413892 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -97.093919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.093919 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -35.554 Base-Backbone interact. energy: -0.311 local terms energy: -51.231776 where: bonds (distance) C4'-P energy: -7.643 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -1.957 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -119.917706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.917706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.917706 (E_RNA) where: Base-Base interactions energy: -68.002 where: short stacking energy: -35.874 Base-Backbone interact. energy: 0.129 local terms energy: -52.045046 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -4.408 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -81.168340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.168340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.168340 (E_RNA) where: Base-Base interactions energy: -27.113 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.016 local terms energy: -54.040285 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -240.599324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.599324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.599324 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.004 local terms energy: -85.793924 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -233.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855069 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.046 local terms energy: -80.677502 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.406 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -226.963654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.963654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963654 (E_RNA) where: Base-Base interactions energy: -145.381 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.001 local terms energy: -81.581686 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -20.782 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -225.622357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.622357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.622357 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -73.451 Base-Backbone interact. energy: 1.263 local terms energy: -77.625961 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -23.345 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -218.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592313 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -70.863 Base-Backbone interact. energy: 1.891 local terms energy: -76.373561 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.262 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -169.988131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.988131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.988131 (E_RNA) where: Base-Base interactions energy: -100.803 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.204 local terms energy: -68.981174 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -157.410515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.410515 (E_RNA) where: Base-Base interactions energy: -92.609 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.089 local terms energy: -64.712595 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -124.483529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.483529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.483529 (E_RNA) where: Base-Base interactions energy: -71.436 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.012 local terms energy: -53.035914 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -87.200701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.200701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.200701 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -35.833 Base-Backbone interact. energy: -0.135 local terms energy: -50.889707 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -79.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.138432 (E_RNA) where: Base-Base interactions energy: -26.492 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.057 local terms energy: -52.589374 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -234.757023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757023 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.067 local terms energy: -84.223328 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.352 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -233.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.246553 (E_RNA) where: Base-Base interactions energy: -157.656 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.326 local terms energy: -75.265407 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.023 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -229.980897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.980897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980897 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.004 local terms energy: -81.695569 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -219.995083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.995083 (E_RNA) where: Base-Base interactions energy: -138.804 where: short stacking energy: -67.458 Base-Backbone interact. energy: -0.200 local terms energy: -80.990664 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -181.671075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.671075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.671075 (E_RNA) where: Base-Base interactions energy: -113.128 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.239 local terms energy: -68.304608 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -215.976555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.976555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.976555 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.084 local terms energy: -72.757716 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -17.877 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -149.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.343381 (E_RNA) where: Base-Base interactions energy: -96.730 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.020 local terms energy: -52.593481 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -12.356 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -131.037736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037736 (E_RNA) where: Base-Base interactions energy: -70.227 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.006 local terms energy: -60.804791 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -6.928 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -82.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.443774 (E_RNA) where: Base-Base interactions energy: -34.965 where: short stacking energy: -34.965 Base-Backbone interact. energy: 1.537 local terms energy: -49.015531 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -80.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.959902 (E_RNA) where: Base-Base interactions energy: -29.884 where: short stacking energy: -29.884 Base-Backbone interact. energy: -0.217 local terms energy: -50.858316 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -11.045 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: 401 Temperature: 0.900000 Total energy: -238.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.711831 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.042 local terms energy: -76.902547 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -22.638 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -232.682046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.682046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.682046 (E_RNA) where: Base-Base interactions energy: -160.015 where: short stacking energy: -79.094 Base-Backbone interact. energy: 0.364 local terms energy: -73.030686 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -224.113100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.113100 (E_RNA) where: Base-Base interactions energy: -147.406 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.147 local terms energy: -76.559802 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -225.194589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.194589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.194589 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.001 local terms energy: -79.626231 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -155.180387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.180387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.180387 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.191 local terms energy: -63.570012 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -216.014846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014846 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.006 local terms energy: -77.220844 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -137.825958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.825958 (E_RNA) where: Base-Base interactions energy: -84.339 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.071 local terms energy: -53.415605 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -7.250 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: 401 Temperature: 1.250000 Total energy: -133.926408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.926408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.926408 (E_RNA) where: Base-Base interactions energy: -81.911 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.101 local terms energy: -51.914693 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -85.527363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.527363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.527363 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.140 local terms energy: -47.753658 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -76.939628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.939628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.939628 (E_RNA) where: Base-Base interactions energy: -25.444 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.064 local terms energy: -51.431013 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -236.552443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.552443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.552443 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.102 local terms energy: -79.462181 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -234.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.216270 (E_RNA) where: Base-Base interactions energy: -152.536 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.008 local terms energy: -81.671450 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -22.570 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -230.822254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.822254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.822254 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.010 local terms energy: -79.070748 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -214.268563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.268563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.268563 (E_RNA) where: Base-Base interactions energy: -141.522 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.052 local terms energy: -72.694904 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -21.434 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -210.457476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457476 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.151 local terms energy: -74.872620 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -158.190655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.190655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.190655 (E_RNA) where: Base-Base interactions energy: -93.722 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.046 local terms energy: -64.422513 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -14.037 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -162.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.488883 (E_RNA) where: Base-Base interactions energy: -89.888 where: short stacking energy: -50.802 Base-Backbone interact. energy: -0.022 local terms energy: -72.578834 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -132.107339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107339 (E_RNA) where: Base-Base interactions energy: -68.890 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.036 local terms energy: -63.181441 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -84.800738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.800738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.800738 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.382 local terms energy: -52.784060 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -90.845442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.845442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.845442 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.045 local terms energy: -41.418094 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -238.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558310 (E_RNA) where: Base-Base interactions energy: -155.624 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.053 local terms energy: -82.881887 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -237.712853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.712853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.712853 (E_RNA) where: Base-Base interactions energy: -149.755 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.584 local terms energy: -87.373601 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -23.799 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -229.961786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961786 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.023 local terms energy: -68.027750 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -21.379 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -221.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.952488 (E_RNA) where: Base-Base interactions energy: -141.598 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.570 local terms energy: -79.784310 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -214.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.607360 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.041 local terms energy: -75.957303 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -18.828 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -159.524907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.524907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.524907 (E_RNA) where: Base-Base interactions energy: -93.653 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.039 local terms energy: -65.832816 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -16.424 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -149.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.458267 (E_RNA) where: Base-Base interactions energy: -95.220 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.208 local terms energy: -54.029774 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -88.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.546112 (E_RNA) where: Base-Base interactions energy: -32.567 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.018 local terms energy: -55.961200 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -88.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.284340 (E_RNA) where: Base-Base interactions energy: -30.195 where: short stacking energy: -25.508 Base-Backbone interact. energy: -0.809 local terms energy: -57.279892 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -76.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.540549 (E_RNA) where: Base-Base interactions energy: -23.270 where: short stacking energy: -23.270 Base-Backbone interact. energy: -0.155 local terms energy: -53.114891 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -242.613984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.613984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.613984 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -77.636 Base-Backbone interact. energy: -0.130 local terms energy: -80.471346 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -233.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.419608 (E_RNA) where: Base-Base interactions energy: -149.020 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.037 local terms energy: -84.362297 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -10.600 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -230.836211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836211 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.007 local terms energy: -77.874140 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -21.448 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -219.805352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.805352 (E_RNA) where: Base-Base interactions energy: -149.584 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.164 local terms energy: -70.056833 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -149.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472236 (E_RNA) where: Base-Base interactions energy: -78.716 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.183 local terms energy: -70.573863 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -210.859650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.859650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859650 (E_RNA) where: Base-Base interactions energy: -140.532 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.034 local terms energy: -70.293118 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -145.652595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.652595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.652595 (E_RNA) where: Base-Base interactions energy: -85.390 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.169 local terms energy: -60.093186 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -10.197 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -91.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820534 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.126 local terms energy: -61.152826 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -5.859 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -88.551831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.551831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.551831 (E_RNA) where: Base-Base interactions energy: -34.166 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.012 local terms energy: -54.373567 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -86.575616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.575616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.575616 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.067 local terms energy: -54.738515 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -241.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.127170 (E_RNA) where: Base-Base interactions energy: -163.925 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.008 local terms energy: -77.193836 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -23.323 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -241.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511222 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.008 local terms energy: -83.389534 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -235.522594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.522594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.522594 (E_RNA) where: Base-Base interactions energy: -156.694 where: short stacking energy: -75.826 Base-Backbone interact. energy: -0.248 local terms energy: -78.580169 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -224.803455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803455 (E_RNA) where: Base-Base interactions energy: -149.482 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.085 local terms energy: -75.236656 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.876 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: 405 Temperature: 1.100000 Total energy: -165.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.344420 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.079 local terms energy: -71.319335 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.039 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -216.556542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.556542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.556542 (E_RNA) where: Base-Base interactions energy: -143.287 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.484 local terms energy: -72.786030 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -19.335 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -155.510297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.510297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510297 (E_RNA) where: Base-Base interactions energy: -97.081 where: short stacking energy: -48.477 Base-Backbone interact. energy: -0.030 local terms energy: -58.398529 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -95.658348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.658348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.658348 (E_RNA) where: Base-Base interactions energy: -39.043 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.126 local terms energy: -56.489305 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -81.380020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.380020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.380020 (E_RNA) where: Base-Base interactions energy: -33.685 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.110 local terms energy: -47.585632 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -1.269 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -88.333422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.333422 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -37.039 Base-Backbone interact. energy: 2.701 local terms energy: -52.781616 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -3.632 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -232.225220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.225220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225220 (E_RNA) where: Base-Base interactions energy: -149.120 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.065 local terms energy: -83.040364 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -9.539 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: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -233.873293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873293 (E_RNA) where: Base-Base interactions energy: -153.561 where: short stacking energy: -69.485 Base-Backbone interact. energy: -0.008 local terms energy: -80.304559 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -21.436 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -230.053622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.053622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053622 (E_RNA) where: Base-Base interactions energy: -146.270 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.009 local terms energy: -83.774533 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -19.662 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -226.477395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.477395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.477395 (E_RNA) where: Base-Base interactions energy: -150.155 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.038 local terms energy: -76.284339 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -6.256 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -226.082813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082813 (E_RNA) where: Base-Base interactions energy: -152.749 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.038 local terms energy: -73.295643 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -160.919010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.919010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.919010 (E_RNA) where: Base-Base interactions energy: -96.523 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.102 local terms energy: -64.294338 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -3.045 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -92.793931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.793931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.793931 (E_RNA) where: Base-Base interactions energy: -33.612 where: short stacking energy: -30.447 Base-Backbone interact. energy: -0.021 local terms energy: -59.161124 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -143.951431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.951431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.951431 (E_RNA) where: Base-Base interactions energy: -83.814 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.269 local terms energy: -59.868234 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -94.720508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.720508 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -37.318 Base-Backbone interact. energy: 1.210 local terms energy: -55.447641 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -84.808643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.808643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.808643 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.140 local terms energy: -51.735907 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -5.046 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -234.779506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.779506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.779506 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -71.765 Base-Backbone interact. energy: 0.303 local terms energy: -83.143654 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.867 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -227.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610438 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.001 local terms energy: -81.088986 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -225.233020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.233020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.233020 (E_RNA) where: Base-Base interactions energy: -151.772 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.009 local terms energy: -73.451726 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.383 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -212.379427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.379427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.379427 (E_RNA) where: Base-Base interactions energy: -138.730 where: short stacking energy: -61.518 Base-Backbone interact. energy: -1.097 local terms energy: -72.552686 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -17.432 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -214.624303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624303 (E_RNA) where: Base-Base interactions energy: -143.299 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.065 local terms energy: -71.260227 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -155.633526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.633526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.633526 (E_RNA) where: Base-Base interactions energy: -94.343 where: short stacking energy: -37.439 Base-Backbone interact. energy: -0.185 local terms energy: -61.105958 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -6.963 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -97.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.595241 (E_RNA) where: Base-Base interactions energy: -39.302 where: short stacking energy: -33.945 Base-Backbone interact. energy: 0.130 local terms energy: -58.423380 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -6.291 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -154.716817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.716817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.716817 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.118 local terms energy: -63.958991 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -87.008967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008967 (E_RNA) where: Base-Base interactions energy: -34.886 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.061 local terms energy: -52.061501 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: 0.002 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -88.240792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.240792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.240792 (E_RNA) where: Base-Base interactions energy: -37.444 where: short stacking energy: -18.548 Base-Backbone interact. energy: -0.081 local terms energy: -50.716389 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -0.711 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -239.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.719046 (E_RNA) where: Base-Base interactions energy: -153.534 where: short stacking energy: -77.079 Base-Backbone interact. energy: -0.001 local terms energy: -86.183750 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -229.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.848333 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.091 local terms energy: -78.200788 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.766 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: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -222.519176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.519176 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.071 local terms energy: -75.746800 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -19.450 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -232.558106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558106 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -73.597 Base-Backbone interact. energy: -0.061 local terms energy: -78.588467 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -7.504 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -225.021813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021813 (E_RNA) where: Base-Base interactions energy: -147.186 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.006 local terms energy: -77.830145 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.845 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -158.313301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.313301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.313301 (E_RNA) where: Base-Base interactions energy: -95.952 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.019 local terms energy: -62.341526 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -9.463 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -147.539371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.539371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.539371 (E_RNA) where: Base-Base interactions energy: -78.889 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.162 local terms energy: -68.488851 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -107.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162255 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -34.151 Base-Backbone interact. energy: -0.390 local terms energy: -62.877342 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -6.301 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -78.173099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.173099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.173099 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.333 local terms energy: -49.968684 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -74.276346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.276346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.276346 (E_RNA) where: Base-Base interactions energy: -24.481 where: short stacking energy: -24.229 Base-Backbone interact. energy: -0.187 local terms energy: -49.608383 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -238.917227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.917227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.917227 (E_RNA) where: Base-Base interactions energy: -166.346 where: short stacking energy: -70.528 Base-Backbone interact. energy: -0.052 local terms energy: -72.518958 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -226.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.472577 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.000 local terms energy: -80.995325 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.934 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -227.165083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.165083 (E_RNA) where: Base-Base interactions energy: -147.713 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.002 local terms energy: -79.450217 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.521 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -230.034753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.034753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.034753 (E_RNA) where: Base-Base interactions energy: -154.494 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.013 local terms energy: -75.527726 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -19.981 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -234.496346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.496346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.496346 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.006 local terms energy: -88.506706 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -24.442 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -167.870983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.870983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.870983 (E_RNA) where: Base-Base interactions energy: -102.824 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.097 local terms energy: -64.949604 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -150.212452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.212452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.212452 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -34.784 Base-Backbone interact. energy: 0.131 local terms energy: -65.766094 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -90.209976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.209976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.209976 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.226 local terms energy: -56.188863 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -97.884699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.884699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884699 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.427 local terms energy: -50.441654 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -75.306615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.306615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.306615 (E_RNA) where: Base-Base interactions energy: -24.506 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.201 local terms energy: -50.599681 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -9.705 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -233.210898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.210898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.210898 (E_RNA) where: Base-Base interactions energy: -153.959 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.096 local terms energy: -79.155431 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -234.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309137 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -74.727 Base-Backbone interact. energy: -0.021 local terms energy: -77.989225 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -19.358 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -233.278973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.278973 (E_RNA) where: Base-Base interactions energy: -151.145 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.016 local terms energy: -82.118164 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -236.533684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.533684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.533684 (E_RNA) where: Base-Base interactions energy: -155.414 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.012 local terms energy: -81.107739 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -12.868 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -215.565975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.565975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.565975 (E_RNA) where: Base-Base interactions energy: -141.190 where: short stacking energy: -69.198 Base-Backbone interact. energy: 0.094 local terms energy: -74.469593 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -164.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.231230 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -42.531 Base-Backbone interact. energy: 0.734 local terms energy: -62.477203 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -168.091420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.091420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.091420 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -56.595 Base-Backbone interact. energy: 0.539 local terms energy: -67.205007 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -18.429 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -98.945184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.945184 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.168 local terms energy: -65.190565 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -5.280 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -77.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.018307 (E_RNA) where: Base-Base interactions energy: -28.292 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.146 local terms energy: -48.580378 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.974 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -81.474185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.474185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.474185 (E_RNA) where: Base-Base interactions energy: -29.887 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.014 local terms energy: -51.572827 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -0.121 tors. eta vs tors. theta energy: -7.042 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -237.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815827 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.001 local terms energy: -81.801945 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -236.771786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.771786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.771786 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -73.981 Base-Backbone interact. energy: 0.031 local terms energy: -82.366673 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -232.590191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.590191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.590191 (E_RNA) where: Base-Base interactions energy: -153.022 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.105 local terms energy: -79.462813 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -22.863 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: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -228.130492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.130492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.130492 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.013 local terms energy: -76.849384 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -21.243 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -217.487711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.487711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.487711 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.010 local terms energy: -69.232351 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -19.146 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -164.685353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.685353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.685353 (E_RNA) where: Base-Base interactions energy: -99.055 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.185 local terms energy: -65.445107 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -164.793502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793502 (E_RNA) where: Base-Base interactions energy: -97.409 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.322 local terms energy: -67.063308 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -11.341 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -78.643176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.643176 (E_RNA) where: Base-Base interactions energy: -25.386 where: short stacking energy: -23.674 Base-Backbone interact. energy: -0.209 local terms energy: -53.048170 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -80.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.485519 (E_RNA) where: Base-Base interactions energy: -34.427 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.323 local terms energy: -45.735902 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -77.273998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.273998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.273998 (E_RNA) where: Base-Base interactions energy: -28.681 where: short stacking energy: -26.829 Base-Backbone interact. energy: 0.035 local terms energy: -48.628049 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -237.397389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.397389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.397389 (E_RNA) where: Base-Base interactions energy: -155.002 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.006 local terms energy: -82.388663 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -236.705830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.705830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.705830 (E_RNA) where: Base-Base interactions energy: -156.008 where: short stacking energy: -75.001 Base-Backbone interact. energy: -0.033 local terms energy: -80.664590 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -227.833733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833733 (E_RNA) where: Base-Base interactions energy: -155.973 where: short stacking energy: -74.098 Base-Backbone interact. energy: -0.026 local terms energy: -71.834344 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -235.960117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.960117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.960117 (E_RNA) where: Base-Base interactions energy: -156.522 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.001 local terms energy: -79.437048 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -153.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.920002 (E_RNA) where: Base-Base interactions energy: -92.050 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.207 local terms energy: -61.662424 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -163.555367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.555367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.555367 (E_RNA) where: Base-Base interactions energy: -99.910 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.007 local terms energy: -63.638484 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -88.299582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299582 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.158 local terms energy: -54.614680 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -147.390624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.390624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.390624 (E_RNA) where: Base-Base interactions energy: -83.461 where: short stacking energy: -47.002 Base-Backbone interact. energy: -0.081 local terms energy: -63.848855 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -93.082973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.082973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.082973 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.040 local terms energy: -52.104381 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -80.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.717842 (E_RNA) where: Base-Base interactions energy: -26.139 where: short stacking energy: -22.923 Base-Backbone interact. energy: -0.192 local terms energy: -54.386669 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -237.829544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.829544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.829544 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -70.496 Base-Backbone interact. energy: -0.099 local terms energy: -78.079205 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -232.785689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.785689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.785689 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.257 local terms energy: -81.660011 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -21.116 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -226.655979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.655979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.655979 (E_RNA) where: Base-Base interactions energy: -150.966 where: short stacking energy: -73.537 Base-Backbone interact. energy: 0.803 local terms energy: -76.492793 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.917 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -227.878914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.878914 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.044 local terms energy: -83.623898 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -21.465 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -153.281826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.281826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.281826 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -54.244 Base-Backbone interact. energy: 0.776 local terms energy: -61.827247 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -202.688196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688196 (E_RNA) where: Base-Base interactions energy: -131.124 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.013 local terms energy: -71.551200 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -5.771 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -90.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360325 (E_RNA) where: Base-Base interactions energy: -34.702 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.255 local terms energy: -55.402728 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -1.773 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -136.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.744463 (E_RNA) where: Base-Base interactions energy: -77.489 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.333 local terms energy: -58.922797 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -7.718 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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -81.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.810403 (E_RNA) where: Base-Base interactions energy: -17.690 where: short stacking energy: -17.690 Base-Backbone interact. energy: 0.290 local terms energy: -64.409838 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -81.787741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.787741 (E_RNA) where: Base-Base interactions energy: -28.562 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.186 local terms energy: -53.040381 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -235.758293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.758293 (E_RNA) where: Base-Base interactions energy: -149.328 where: short stacking energy: -74.063 Base-Backbone interact. energy: -1.118 local terms energy: -85.312715 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -238.151478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.151478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.151478 (E_RNA) where: Base-Base interactions energy: -149.531 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.031 local terms energy: -88.589097 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.444 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -228.654774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.654774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.654774 (E_RNA) where: Base-Base interactions energy: -152.842 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.005 local terms energy: -75.807608 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -225.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640731 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -68.637 Base-Backbone interact. energy: 0.450 local terms energy: -79.875864 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -20.556 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: 414 Temperature: 1.100000 Total energy: -210.405789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.405789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.405789 (E_RNA) where: Base-Base interactions energy: -135.321 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.063 local terms energy: -75.022156 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -142.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.606802 (E_RNA) where: Base-Base interactions energy: -80.559 where: short stacking energy: -42.342 Base-Backbone interact. energy: -0.301 local terms energy: -61.746385 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -119.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.928689 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.058 local terms energy: -46.461790 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -92.370839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.370839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.370839 (E_RNA) where: Base-Base interactions energy: -30.617 where: short stacking energy: -28.175 Base-Backbone interact. energy: -0.057 local terms energy: -61.696495 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -8.724 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -97.143261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.143261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.143261 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.054 local terms energy: -61.382693 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -77.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.999000 (E_RNA) where: Base-Base interactions energy: -24.330 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.126 local terms energy: -53.542431 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -242.189268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.189268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.189268 (E_RNA) where: Base-Base interactions energy: -158.173 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.007 local terms energy: -84.009204 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.575 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -225.768155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.768155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.768155 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -75.824 Base-Backbone interact. energy: -0.005 local terms energy: -75.285354 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -18.038 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: 415 Temperature: 1.000000 Total energy: -218.365184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.365184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.365184 (E_RNA) where: Base-Base interactions energy: -135.197 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.298 local terms energy: -82.869921 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -227.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.725162 (E_RNA) where: Base-Base interactions energy: -152.318 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.007 local terms energy: -75.399834 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -216.605732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.605732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.605732 (E_RNA) where: Base-Base interactions energy: -140.221 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.014 local terms energy: -76.371266 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -137.556646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.556646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.556646 (E_RNA) where: Base-Base interactions energy: -75.849 where: short stacking energy: -34.698 Base-Backbone interact. energy: 0.139 local terms energy: -61.846933 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -1.976 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -149.673452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.673452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.673452 (E_RNA) where: Base-Base interactions energy: -81.245 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.193 local terms energy: -68.235163 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -11.171 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: 415 Temperature: 1.250000 Total energy: -89.684117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684117 (E_RNA) where: Base-Base interactions energy: -38.595 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.107 local terms energy: -50.981758 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -89.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355594 (E_RNA) where: Base-Base interactions energy: -38.912 where: short stacking energy: -35.817 Base-Backbone interact. energy: 0.253 local terms energy: -50.696728 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -82.909845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.909845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.909845 (E_RNA) where: Base-Base interactions energy: -32.282 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.034 local terms energy: -50.593287 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -236.235220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.235220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.235220 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.006 local terms energy: -78.253179 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -233.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.303919 (E_RNA) where: Base-Base interactions energy: -156.981 where: short stacking energy: -73.839 Base-Backbone interact. energy: -0.001 local terms energy: -76.321737 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -20.494 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -232.627042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.627042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.627042 (E_RNA) where: Base-Base interactions energy: -153.389 where: short stacking energy: -75.158 Base-Backbone interact. energy: 0.626 local terms energy: -79.863825 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -216.051819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051819 (E_RNA) where: Base-Base interactions energy: -143.007 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.023 local terms energy: -73.021765 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -191.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676073 (E_RNA) where: Base-Base interactions energy: -124.956 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.295 local terms energy: -66.425832 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -149.830498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.830498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.830498 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.124 local terms energy: -65.375680 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -129.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.721309 (E_RNA) where: Base-Base interactions energy: -68.917 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.033 local terms energy: -60.772001 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -87.258196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.258196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.258196 (E_RNA) where: Base-Base interactions energy: -46.651 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.199 local terms energy: -40.407975 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: 4.178 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -94.384126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.384126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.384126 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.087 local terms energy: -55.145622 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -3.787 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -77.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.442178 (E_RNA) where: Base-Base interactions energy: -22.810 where: short stacking energy: -22.810 Base-Backbone interact. energy: -0.075 local terms energy: -54.557664 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -237.373838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.373838 (E_RNA) where: Base-Base interactions energy: -154.961 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.030 local terms energy: -82.383587 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.292 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -231.815166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.815166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.815166 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.004 local terms energy: -81.654470 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -223.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.419129 (E_RNA) where: Base-Base interactions energy: -149.309 where: short stacking energy: -71.749 Base-Backbone interact. energy: 1.018 local terms energy: -75.127387 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -229.852462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852462 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.034 local terms energy: -71.922507 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.885 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -163.161718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.161718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.161718 (E_RNA) where: Base-Base interactions energy: -98.363 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.461 local terms energy: -64.337861 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -8.200 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -133.447412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.447412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447412 (E_RNA) where: Base-Base interactions energy: -74.112 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.262 local terms energy: -59.073483 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -149.812486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.812486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.812486 (E_RNA) where: Base-Base interactions energy: -90.004 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.044 local terms energy: -59.764311 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -135.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.151252 (E_RNA) where: Base-Base interactions energy: -80.625 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.241 local terms energy: -54.285625 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -87.004074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.004074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.004074 (E_RNA) where: Base-Base interactions energy: -22.818 where: short stacking energy: -22.818 Base-Backbone interact. energy: 0.622 local terms energy: -64.808355 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -12.020 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: 417 Temperature: 1.350000 Total energy: -74.338550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.338550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.338550 (E_RNA) where: Base-Base interactions energy: -25.196 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.199 local terms energy: -48.943316 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -243.966351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.966351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.966351 (E_RNA) where: Base-Base interactions energy: -164.508 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.023 local terms energy: -79.435173 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -242.568622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.568622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568622 (E_RNA) where: Base-Base interactions energy: -158.626 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.156 local terms energy: -83.786170 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -21.792 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -223.585657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.585657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.585657 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -74.511 Base-Backbone interact. energy: -0.246 local terms energy: -75.824507 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.320 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -228.185204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.185204 (E_RNA) where: Base-Base interactions energy: -151.189 where: short stacking energy: -72.392 Base-Backbone interact. energy: -0.121 local terms energy: -76.874295 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -163.355496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.355496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.355496 (E_RNA) where: Base-Base interactions energy: -94.549 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.158 local terms energy: -68.647858 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -167.822509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.822509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.822509 (E_RNA) where: Base-Base interactions energy: -108.982 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.138 local terms energy: -58.702472 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -6.291 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -142.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.097022 (E_RNA) where: Base-Base interactions energy: -84.781 where: short stacking energy: -40.474 Base-Backbone interact. energy: -0.172 local terms energy: -57.144367 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -122.474702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.474702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.474702 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.017 local terms energy: -59.788348 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -92.486512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.486512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.486512 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.196 local terms energy: -54.656876 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -87.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866364 (E_RNA) where: Base-Base interactions energy: -33.374 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.177 local terms energy: -54.315241 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -234.867826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867826 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.052 local terms energy: -87.910560 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.126 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: 419 Temperature: 0.950000 Total energy: -227.307524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.307524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.307524 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.014 local terms energy: -80.380060 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -24.925 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -235.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.275345 (E_RNA) where: Base-Base interactions energy: -156.797 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.079 local terms energy: -78.399336 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -230.045266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.045266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.045266 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.020 local terms energy: -78.547516 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -189.555471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.555471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.555471 (E_RNA) where: Base-Base interactions energy: -121.247 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.195 local terms energy: -68.114004 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -13.841 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -183.683498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.683498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.683498 (E_RNA) where: Base-Base interactions energy: -116.585 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.094 local terms energy: -67.004673 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -155.034811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.034811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.034811 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.047 local terms energy: -58.602325 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -10.174 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -86.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.119910 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -32.550 Base-Backbone interact. energy: 0.807 local terms energy: -49.717279 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -3.753 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.371317 (E_RNA) where: Base-Base interactions energy: -33.304 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.166 local terms energy: -49.901166 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -1.477 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -93.323775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.323775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.323775 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.444 local terms energy: -55.088937 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -4.701 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -236.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056598 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.003 local terms energy: -82.791330 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -237.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.593108 (E_RNA) where: Base-Base interactions energy: -156.794 where: short stacking energy: -71.300 Base-Backbone interact. energy: -0.008 local terms energy: -80.791818 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -230.873234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.873234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.873234 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.001 local terms energy: -80.722428 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -10.483 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -233.376887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.376887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.376887 (E_RNA) where: Base-Base interactions energy: -153.615 where: short stacking energy: -72.332 Base-Backbone interact. energy: -0.003 local terms energy: -79.757987 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.084 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -180.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.867884 (E_RNA) where: Base-Base interactions energy: -116.828 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.192 local terms energy: -63.848394 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -12.534 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -156.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.493313 (E_RNA) where: Base-Base interactions energy: -97.084 where: short stacking energy: -52.825 Base-Backbone interact. energy: -0.062 local terms energy: -59.346656 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -12.367 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -154.076570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.076570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.076570 (E_RNA) where: Base-Base interactions energy: -96.777 where: short stacking energy: -50.637 Base-Backbone interact. energy: 0.242 local terms energy: -57.541327 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -102.791997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791997 (E_RNA) where: Base-Base interactions energy: -43.854 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.017 local terms energy: -58.921068 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -12.197 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: 420 Temperature: 1.300000 Total energy: -82.023872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.023872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.023872 (E_RNA) where: Base-Base interactions energy: -24.840 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.327 local terms energy: -56.856331 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -89.585425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.585425 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -31.945 Base-Backbone interact. energy: -0.063 local terms energy: -54.237100 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -237.566041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.566041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.566041 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.012 local terms energy: -75.023657 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -229.719846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719846 (E_RNA) where: Base-Base interactions energy: -153.557 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.043 local terms energy: -76.119441 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -229.290237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.290237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.290237 (E_RNA) where: Base-Base interactions energy: -146.352 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.003 local terms energy: -82.934791 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.975 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -229.607075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.607075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.607075 (E_RNA) where: Base-Base interactions energy: -152.699 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.098 local terms energy: -76.810773 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -191.856926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.856926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.856926 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.113 local terms energy: -72.022805 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -169.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439390 (E_RNA) where: Base-Base interactions energy: -102.789 where: short stacking energy: -47.915 Base-Backbone interact. energy: 0.010 local terms energy: -66.660363 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -131.740558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.740558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.740558 (E_RNA) where: Base-Base interactions energy: -72.386 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.095 local terms energy: -59.259995 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -94.061361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.061361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.061361 (E_RNA) where: Base-Base interactions energy: -37.849 where: short stacking energy: -37.849 Base-Backbone interact. energy: -0.056 local terms energy: -56.156418 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -79.190734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.190734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190734 (E_RNA) where: Base-Base interactions energy: -25.775 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.568 local terms energy: -52.848223 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -82.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.038214 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -23.721 Base-Backbone interact. energy: -0.143 local terms energy: -53.802159 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -3.055 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -236.057518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057518 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.073 local terms energy: -83.463145 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -21.779 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -234.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.929466 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.074 local terms energy: -84.280749 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -227.816213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.816213 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.054 local terms energy: -72.918691 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -229.149074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.149074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.149074 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.007 local terms energy: -80.136362 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -180.649561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.649561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.649561 (E_RNA) where: Base-Base interactions energy: -115.566 where: short stacking energy: -46.741 Base-Backbone interact. energy: 1.142 local terms energy: -66.225665 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -158.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.490985 (E_RNA) where: Base-Base interactions energy: -96.742 where: short stacking energy: -54.348 Base-Backbone interact. energy: -0.008 local terms energy: -61.740258 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -10.101 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -110.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341972 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -32.686 Base-Backbone interact. energy: -1.063 local terms energy: -44.199207 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -131.253336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.253336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.253336 (E_RNA) where: Base-Base interactions energy: -74.580 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.335 local terms energy: -56.339192 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -80.348133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.348133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.348133 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -32.240 Base-Backbone interact. energy: 0.021 local terms energy: -48.043281 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -76.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.372759 (E_RNA) where: Base-Base interactions energy: -22.213 where: short stacking energy: -22.213 Base-Backbone interact. energy: -0.875 local terms energy: -53.284025 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 3.165 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -237.872198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.872198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.872198 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.001 local terms energy: -80.683592 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.970 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -232.648932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.648932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.648932 (E_RNA) where: Base-Base interactions energy: -152.666 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.008 local terms energy: -79.974428 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -231.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.539223 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -72.860 Base-Backbone interact. energy: 0.159 local terms energy: -77.350701 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -21.183 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: 423 Temperature: 1.050000 Total energy: -226.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.974653 (E_RNA) where: Base-Base interactions energy: -146.995 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.054 local terms energy: -79.925490 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -22.114 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -173.636792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.636792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.636792 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -51.510 Base-Backbone interact. energy: 0.988 local terms energy: -71.322879 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -150.794832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.794832 (E_RNA) where: Base-Base interactions energy: -84.188 where: short stacking energy: -35.664 Base-Backbone interact. energy: -0.229 local terms energy: -66.377901 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -152.484871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.484871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.484871 (E_RNA) where: Base-Base interactions energy: -86.979 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.674 local terms energy: -64.831713 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -8.350 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -90.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.669724 (E_RNA) where: Base-Base interactions energy: -46.050 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.265 local terms energy: -44.354748 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -77.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167423 (E_RNA) where: Base-Base interactions energy: -32.050 where: short stacking energy: -16.281 Base-Backbone interact. energy: -0.023 local terms energy: -45.093717 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -80.161028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.161028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.161028 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.428 local terms energy: -49.557776 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.006 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -237.271683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.271683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.271683 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.007 local terms energy: -82.366584 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -233.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.099698 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.003 local terms energy: -75.473495 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -230.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.322131 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.003 local terms energy: -72.926645 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -19.662 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -225.882611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.882611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.882611 (E_RNA) where: Base-Base interactions energy: -145.077 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.031 local terms energy: -80.774871 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -177.436134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436134 (E_RNA) where: Base-Base interactions energy: -111.265 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.139 local terms energy: -66.032244 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -154.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.108935 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.074 local terms energy: -68.735623 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -14.013 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -156.587578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.587578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.587578 (E_RNA) where: Base-Base interactions energy: -95.853 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.591 local terms energy: -60.144261 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -82.482351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.482351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.482351 (E_RNA) where: Base-Base interactions energy: -23.584 where: short stacking energy: -23.584 Base-Backbone interact. energy: -0.131 local terms energy: -58.767848 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -88.233315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.233315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.233315 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -21.754 Base-Backbone interact. energy: -0.169 local terms energy: -50.671029 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.791 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -91.281030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.281030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.281030 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.009 local terms energy: -53.678564 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -233.131232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.131232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131232 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.056 local terms energy: -82.965535 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -233.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.133001 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.010 local terms energy: -80.660524 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -232.608721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.608721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.608721 (E_RNA) where: Base-Base interactions energy: -158.861 where: short stacking energy: -71.235 Base-Backbone interact. energy: -0.014 local terms energy: -73.733669 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -200.093106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.093106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.093106 (E_RNA) where: Base-Base interactions energy: -121.613 where: short stacking energy: -49.047 Base-Backbone interact. energy: 1.338 local terms energy: -79.818533 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -216.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421461 (E_RNA) where: Base-Base interactions energy: -142.845 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.665 local terms energy: -72.911089 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -16.857 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -157.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027962 (E_RNA) where: Base-Base interactions energy: -96.190 where: short stacking energy: -46.147 Base-Backbone interact. energy: -1.291 local terms energy: -59.546556 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -147.259242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.259242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.259242 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.211 local terms energy: -63.541171 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -6.899 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -88.379480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.379480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.379480 (E_RNA) where: Base-Base interactions energy: -30.667 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.170 local terms energy: -57.542294 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -92.179254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.179254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.179254 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -33.102 Base-Backbone interact. energy: -1.113 local terms energy: -57.225189 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -100.615029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.615029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.615029 (E_RNA) where: Base-Base interactions energy: -47.716 where: short stacking energy: -21.827 Base-Backbone interact. energy: -0.079 local terms energy: -52.819768 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -242.006864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006864 (E_RNA) where: Base-Base interactions energy: -155.742 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.004 local terms energy: -86.261013 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -235.909875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.909875 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.002 local terms energy: -83.591201 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -11.810 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -225.520256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.520256 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -74.817 Base-Backbone interact. energy: 2.290 local terms energy: -77.869126 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -24.544 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -189.216668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.216668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.216668 (E_RNA) where: Base-Base interactions energy: -121.027 where: short stacking energy: -52.199 Base-Backbone interact. energy: -0.017 local terms energy: -68.172226 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -219.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456403 (E_RNA) where: Base-Base interactions energy: -138.084 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.007 local terms energy: -81.365336 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -149.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.940342 (E_RNA) where: Base-Base interactions energy: -89.983 where: short stacking energy: -43.573 Base-Backbone interact. energy: 0.930 local terms energy: -60.887634 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -9.238 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -156.372317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.372317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.372317 (E_RNA) where: Base-Base interactions energy: -87.955 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.048 local terms energy: -68.368474 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -85.340831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340831 (E_RNA) where: Base-Base interactions energy: -30.459 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.095 local terms energy: -54.786796 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -76.480876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.480876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.480876 (E_RNA) where: Base-Base interactions energy: -24.485 where: short stacking energy: -24.485 Base-Backbone interact. energy: -0.089 local terms energy: -51.906568 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -77.613278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.613278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.613278 (E_RNA) where: Base-Base interactions energy: -24.551 where: short stacking energy: -20.251 Base-Backbone interact. energy: -0.272 local terms energy: -52.789776 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: 3.335 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -234.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919314 (E_RNA) where: Base-Base interactions energy: -154.138 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.170 local terms energy: -80.610795 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -234.437505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.437505 (E_RNA) where: Base-Base interactions energy: -155.650 where: short stacking energy: -78.562 Base-Backbone interact. energy: 0.233 local terms energy: -79.021173 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -10.594 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -226.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.369366 (E_RNA) where: Base-Base interactions energy: -143.676 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.002 local terms energy: -82.691729 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -21.262 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -224.964441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.964441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.964441 (E_RNA) where: Base-Base interactions energy: -144.828 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.003 local terms energy: -80.133938 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -9.812 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -193.867874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.867874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.867874 (E_RNA) where: Base-Base interactions energy: -128.277 where: short stacking energy: -56.574 Base-Backbone interact. energy: -0.058 local terms energy: -65.532300 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -10.024 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -152.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264634 (E_RNA) where: Base-Base interactions energy: -94.644 where: short stacking energy: -47.019 Base-Backbone interact. energy: 0.266 local terms energy: -57.886857 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -143.193253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.193253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.193253 (E_RNA) where: Base-Base interactions energy: -80.881 where: short stacking energy: -34.329 Base-Backbone interact. energy: -0.250 local terms energy: -62.061884 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -5.443 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -86.589188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.589188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.589188 (E_RNA) where: Base-Base interactions energy: -27.053 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.015 local terms energy: -59.521208 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -78.853676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.853676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.853676 (E_RNA) where: Base-Base interactions energy: -27.589 where: short stacking energy: -27.589 Base-Backbone interact. energy: 0.665 local terms energy: -51.929316 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -75.448519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.448519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.448519 (E_RNA) where: Base-Base interactions energy: -22.877 where: short stacking energy: -20.754 Base-Backbone interact. energy: -0.118 local terms energy: -52.453761 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -231.925387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.925387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925387 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.005 local terms energy: -79.208340 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -231.054493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.054493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.054493 (E_RNA) where: Base-Base interactions energy: -154.072 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.031 local terms energy: -76.950691 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -229.322726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.322726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.322726 (E_RNA) where: Base-Base interactions energy: -150.356 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.039 local terms energy: -78.927748 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -222.991409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.991409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.991409 (E_RNA) where: Base-Base interactions energy: -147.155 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.005 local terms energy: -75.831254 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -202.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.292589 (E_RNA) where: Base-Base interactions energy: -125.766 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.008 local terms energy: -76.519056 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -18.825 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -137.407463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.407463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.407463 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -46.513 Base-Backbone interact. energy: 0.326 local terms energy: -50.512585 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -6.820 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -146.968629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.968629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.968629 (E_RNA) where: Base-Base interactions energy: -87.917 where: short stacking energy: -40.680 Base-Backbone interact. energy: -0.263 local terms energy: -58.788341 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -10.655 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.590148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.590148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.590148 (E_RNA) where: Base-Base interactions energy: -33.111 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.093 local terms energy: -56.385545 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -2.467 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -77.173684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.173684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.173684 (E_RNA) where: Base-Base interactions energy: -32.476 where: short stacking energy: -32.476 Base-Backbone interact. energy: -1.240 local terms energy: -43.457752 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -3.062 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -75.111436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.111436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.111436 (E_RNA) where: Base-Base interactions energy: -29.401 where: short stacking energy: -20.067 Base-Backbone interact. energy: 0.517 local terms energy: -46.227934 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -3.829 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -0.660 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: 429 Temperature: 0.900000 Total energy: -237.533081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.533081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.533081 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -74.129 Base-Backbone interact. energy: 0.486 local terms energy: -86.631174 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -238.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.861487 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.005 local terms energy: -80.836052 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -23.135 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: 429 Temperature: 1.000000 Total energy: -231.880731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.880731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.880731 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.056 local terms energy: -83.654917 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -221.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.714327 (E_RNA) where: Base-Base interactions energy: -140.572 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.006 local terms energy: -81.137170 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -19.981 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -204.721592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721592 (E_RNA) where: Base-Base interactions energy: -126.661 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.047 local terms energy: -78.013681 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -164.482496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.482496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.482496 (E_RNA) where: Base-Base interactions energy: -103.574 where: short stacking energy: -53.378 Base-Backbone interact. energy: -0.084 local terms energy: -60.825413 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -129.998647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.998647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.998647 (E_RNA) where: Base-Base interactions energy: -68.702 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.047 local terms energy: -61.249952 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -80.659667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.659667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.659667 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.145 local terms energy: -51.762082 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -82.643308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.643308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.643308 (E_RNA) where: Base-Base interactions energy: -29.356 where: short stacking energy: -20.037 Base-Backbone interact. energy: -0.352 local terms energy: -52.935131 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -73.319391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.319391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.319391 (E_RNA) where: Base-Base interactions energy: -27.859 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.266 local terms energy: -45.193735 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: 3.907 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -240.859836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859836 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.043 local terms energy: -81.612172 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.840 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -239.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.368740 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.002 local terms energy: -86.160745 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -230.890078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.890078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.890078 (E_RNA) where: Base-Base interactions energy: -152.803 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.064 local terms energy: -78.023156 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -22.972 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -213.238667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.238667 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.002 local terms energy: -82.856694 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -213.887390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887390 (E_RNA) where: Base-Base interactions energy: -136.263 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.052 local terms energy: -77.573028 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -162.450092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.450092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.450092 (E_RNA) where: Base-Base interactions energy: -99.104 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.145 local terms energy: -63.201185 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -11.646 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -135.485209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.485209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.485209 (E_RNA) where: Base-Base interactions energy: -75.022 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.177 local terms energy: -60.286492 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -85.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302877 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -26.714 Base-Backbone interact. energy: -0.330 local terms energy: -52.326045 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -81.361126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.361126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.361126 (E_RNA) where: Base-Base interactions energy: -31.329 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.609 local terms energy: -49.422746 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -3.252 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: 430 Temperature: 1.350000 Total energy: -85.896472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.896472 (E_RNA) where: Base-Base interactions energy: -28.283 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.709 local terms energy: -56.904777 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.044254 (E_RNA) where: Base-Base interactions energy: -156.328 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.019 local terms energy: -81.697658 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -240.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.536571 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.006 local terms energy: -81.655311 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -231.040010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.040010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.040010 (E_RNA) where: Base-Base interactions energy: -158.401 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.006 local terms energy: -72.632137 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -21.111 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: 431 Temperature: 1.050000 Total energy: -228.495645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.495645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.495645 (E_RNA) where: Base-Base interactions energy: -144.036 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.013 local terms energy: -84.446617 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -218.664461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664461 (E_RNA) where: Base-Base interactions energy: -147.974 where: short stacking energy: -71.708 Base-Backbone interact. energy: -0.021 local terms energy: -70.668679 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -18.312 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: 431 Temperature: 1.150000 Total energy: -167.308392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.308392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.308392 (E_RNA) where: Base-Base interactions energy: -99.004 where: short stacking energy: -51.284 Base-Backbone interact. energy: -0.144 local terms energy: -68.159895 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -132.272888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.272888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272888 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.002 local terms energy: -62.419284 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -82.971444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.971444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.971444 (E_RNA) where: Base-Base interactions energy: -29.410 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.118 local terms energy: -53.443704 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -91.637888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.637888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637888 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -31.337 Base-Backbone interact. energy: 2.046 local terms energy: -44.345182 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -77.578575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.578575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.578575 (E_RNA) where: Base-Base interactions energy: -28.331 where: short stacking energy: -27.055 Base-Backbone interact. energy: -0.207 local terms energy: -49.040965 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -233.049603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.049603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.049603 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.005 local terms energy: -79.574391 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.211 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -223.249719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.249719 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.002 local terms energy: -74.407134 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.770 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -223.329890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.329890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.329890 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -73.033 Base-Backbone interact. energy: -0.007 local terms energy: -74.561438 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -218.623771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623771 (E_RNA) where: Base-Base interactions energy: -145.144 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.105 local terms energy: -73.374854 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.429 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -219.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438550 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.001 local terms energy: -78.823441 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -177.132392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.132392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132392 (E_RNA) where: Base-Base interactions energy: -107.050 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.100 local terms energy: -69.982070 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -17.126 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -104.821693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.821693 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.165 local terms energy: -61.533541 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -5.616 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -100.159580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.159580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.159580 (E_RNA) where: Base-Base interactions energy: -54.193 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.403 local terms energy: -45.563457 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -0.422 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -102.468739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.468739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.468739 (E_RNA) where: Base-Base interactions energy: -43.375 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.325 local terms energy: -58.768793 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -75.708333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.708333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.708333 (E_RNA) where: Base-Base interactions energy: -26.771 where: short stacking energy: -26.771 Base-Backbone interact. energy: -0.060 local terms energy: -48.876595 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -2.262 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -238.622242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.622242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.622242 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.002 local terms energy: -79.354270 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -231.955785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.955785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.955785 (E_RNA) where: Base-Base interactions energy: -152.414 where: short stacking energy: -77.451 Base-Backbone interact. energy: -0.020 local terms energy: -79.521869 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -229.921646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.921646 (E_RNA) where: Base-Base interactions energy: -150.155 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.008 local terms energy: -79.759174 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -21.673 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -218.225923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225923 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.026 local terms energy: -67.756330 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -18.345 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -215.984676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984676 (E_RNA) where: Base-Base interactions energy: -138.449 where: short stacking energy: -66.764 Base-Backbone interact. energy: 0.694 local terms energy: -78.229735 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -21.170 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -166.633017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.633017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.633017 (E_RNA) where: Base-Base interactions energy: -103.885 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.064 local terms energy: -62.683636 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -9.195 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -89.768111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.768111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768111 (E_RNA) where: Base-Base interactions energy: -32.838 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.473 local terms energy: -56.457182 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -79.515590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515590 (E_RNA) where: Base-Base interactions energy: -26.734 where: short stacking energy: -26.013 Base-Backbone interact. energy: -0.576 local terms energy: -52.204693 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -72.527169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.527169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.527169 (E_RNA) where: Base-Base interactions energy: -24.689 where: short stacking energy: -21.681 Base-Backbone interact. energy: -0.201 local terms energy: -47.637680 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -84.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.796717 (E_RNA) where: Base-Base interactions energy: -28.027 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.105 local terms energy: -56.664849 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -239.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.285609 (E_RNA) where: Base-Base interactions energy: -161.136 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.011 local terms energy: -78.139205 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -232.053263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.053263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053263 (E_RNA) where: Base-Base interactions energy: -152.957 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.047 local terms energy: -79.049672 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -230.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658101 (E_RNA) where: Base-Base interactions energy: -156.096 where: short stacking energy: -72.566 Base-Backbone interact. energy: 0.155 local terms energy: -74.716960 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -9.182 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -221.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.954423 (E_RNA) where: Base-Base interactions energy: -143.241 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.128 local terms energy: -78.585287 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -21.129 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: 434 Temperature: 1.100000 Total energy: -172.513561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.513561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.513561 (E_RNA) where: Base-Base interactions energy: -110.581 where: short stacking energy: -54.937 Base-Backbone interact. energy: 0.042 local terms energy: -61.974606 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -210.839243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839243 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.007 local terms energy: -71.362535 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -98.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.521356 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.058 local terms energy: -55.092672 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -97.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.898516 (E_RNA) where: Base-Base interactions energy: -39.991 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.289 local terms energy: -57.619061 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -8.744 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -90.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.250325 (E_RNA) where: Base-Base interactions energy: -39.352 where: short stacking energy: -39.352 Base-Backbone interact. energy: -0.102 local terms energy: -50.795569 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -82.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.374625 (E_RNA) where: Base-Base interactions energy: -38.903 where: short stacking energy: -34.290 Base-Backbone interact. energy: -0.136 local terms energy: -43.335381 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -239.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.783522 (E_RNA) where: Base-Base interactions energy: -153.563 where: short stacking energy: -78.679 Base-Backbone interact. energy: -0.004 local terms energy: -86.216040 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -234.238788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.238788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.238788 (E_RNA) where: Base-Base interactions energy: -154.212 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.001 local terms energy: -80.025465 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -229.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719096 (E_RNA) where: Base-Base interactions energy: -144.950 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.026 local terms energy: -84.742924 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -220.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.374358 (E_RNA) where: Base-Base interactions energy: -146.500 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.099 local terms energy: -73.775642 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -17.286 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: 435 Temperature: 1.100000 Total energy: -164.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.629094 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.423 local terms energy: -53.570442 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -6.857 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: 435 Temperature: 1.150000 Total energy: -206.995449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.995449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.995449 (E_RNA) where: Base-Base interactions energy: -134.842 where: short stacking energy: -64.163 Base-Backbone interact. energy: -0.126 local terms energy: -72.027738 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -12.194 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -101.640428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.640428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.640428 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.258 local terms energy: -56.769455 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -7.350 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -80.121798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.121798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.121798 (E_RNA) where: Base-Base interactions energy: -23.882 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.119 local terms energy: -56.121437 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -86.665679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.665679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.665679 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -28.735 Base-Backbone interact. energy: 0.420 local terms energy: -47.779474 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -9.383 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -81.145283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.145283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.145283 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.002 local terms energy: -49.415857 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -8.378 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -2.814 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -235.780308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.780308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.780308 (E_RNA) where: Base-Base interactions energy: -151.668 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.019 local terms energy: -84.093220 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -228.244887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.244887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.244887 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.086 local terms energy: -75.714624 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -223.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769046 (E_RNA) where: Base-Base interactions energy: -147.215 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.033 local terms energy: -76.521488 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -227.425563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.425563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425563 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.018 local terms energy: -80.726667 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -19.487 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -212.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427372 (E_RNA) where: Base-Base interactions energy: -136.607 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.001 local terms energy: -75.819329 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -19.940 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -154.868631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868631 (E_RNA) where: Base-Base interactions energy: -87.780 where: short stacking energy: -45.467 Base-Backbone interact. energy: -0.125 local terms energy: -66.963949 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -99.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.351321 (E_RNA) where: Base-Base interactions energy: -45.515 where: short stacking energy: -39.436 Base-Backbone interact. energy: -0.032 local terms energy: -53.805279 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -86.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.006694 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.211 local terms energy: -45.733355 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -86.199664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.199664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.199664 (E_RNA) where: Base-Base interactions energy: -32.152 where: short stacking energy: -28.779 Base-Backbone interact. energy: 0.604 local terms energy: -54.651772 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -99.753019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.753019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.753019 (E_RNA) where: Base-Base interactions energy: -59.472 where: short stacking energy: -29.185 Base-Backbone interact. energy: 0.650 local terms energy: -40.930759 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: 0.348 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -245.879678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.879678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.879678 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.024 local terms energy: -83.373887 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -244.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.925258 (E_RNA) where: Base-Base interactions energy: -157.361 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.017 local terms energy: -87.547450 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -22.280 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -226.954525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.954525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.954525 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.162 local terms energy: -77.394332 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -230.960827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960827 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.003 local terms energy: -80.196911 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -220.524374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.524374 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.062 local terms energy: -74.474198 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -171.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.322058 (E_RNA) where: Base-Base interactions energy: -97.929 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.090 local terms energy: -73.303540 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -110.064234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.064234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.064234 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -31.181 Base-Backbone interact. energy: 0.815 local terms energy: -59.621379 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -87.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.573811 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.112 local terms energy: -55.802509 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -6.765 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: 437 Temperature: 1.300000 Total energy: -88.099128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.099128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.099128 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -29.971 Base-Backbone interact. energy: -0.057 local terms energy: -48.061512 where: bonds (distance) C4'-P energy: -3.818 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -6.263 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -73.071989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.071989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.071989 (E_RNA) where: Base-Base interactions energy: -17.463 where: short stacking energy: -14.240 Base-Backbone interact. energy: -0.172 local terms energy: -55.437056 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -0.520 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -234.552115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.552115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.552115 (E_RNA) where: Base-Base interactions energy: -152.245 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.025 local terms energy: -82.281883 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -238.142400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142400 (E_RNA) where: Base-Base interactions energy: -162.419 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.011 local terms energy: -75.712577 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -228.804315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.804315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.804315 (E_RNA) where: Base-Base interactions energy: -152.920 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.061 local terms energy: -75.823341 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.717 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -228.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.260160 (E_RNA) where: Base-Base interactions energy: -154.340 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.006 local terms energy: -73.914737 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -222.245665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.245665 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.099 local terms energy: -73.507252 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -168.000644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.000644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.000644 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -61.501 Base-Backbone interact. energy: 4.696 local terms energy: -68.003640 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -91.500183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500183 (E_RNA) where: Base-Base interactions energy: -40.002 where: short stacking energy: -32.026 Base-Backbone interact. energy: 0.687 local terms energy: -52.184604 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.065 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -84.005162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.005162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.005162 (E_RNA) where: Base-Base interactions energy: -42.718 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.182 local terms energy: -41.104527 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -2.624 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -100.150215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.150215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.150215 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.114 local terms energy: -54.894381 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -10.492 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -76.474280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.474280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.474280 (E_RNA) where: Base-Base interactions energy: -26.763 where: short stacking energy: -24.426 Base-Backbone interact. energy: -0.055 local terms energy: -49.656011 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -241.934794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.934794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.934794 (E_RNA) where: Base-Base interactions energy: -159.157 where: short stacking energy: -76.773 Base-Backbone interact. energy: 0.622 local terms energy: -83.400482 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.756 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -231.012239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.012239 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.001 local terms energy: -81.450927 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -230.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.323786 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -67.071 Base-Backbone interact. energy: -0.002 local terms energy: -78.360737 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -226.087403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.087403 (E_RNA) where: Base-Base interactions energy: -147.736 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.054 local terms energy: -78.297384 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -228.050279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.050279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.050279 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -66.446 Base-Backbone interact. energy: -0.067 local terms energy: -80.693116 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -21.065 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -106.434149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.434149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.434149 (E_RNA) where: Base-Base interactions energy: -46.186 where: short stacking energy: -33.226 Base-Backbone interact. energy: -0.237 local terms energy: -60.011080 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -136.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.799820 (E_RNA) where: Base-Base interactions energy: -83.255 where: short stacking energy: -32.970 Base-Backbone interact. energy: 0.367 local terms energy: -53.911836 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -82.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.989696 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -12.825 Base-Backbone interact. energy: -0.071 local terms energy: -53.546018 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -81.370347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.370347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.370347 (E_RNA) where: Base-Base interactions energy: -29.430 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.302 local terms energy: -51.638377 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -1.311 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -79.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.528247 (E_RNA) where: Base-Base interactions energy: -30.209 where: short stacking energy: -26.155 Base-Backbone interact. energy: 0.877 local terms energy: -50.196747 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: 3.251 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -235.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.433255 (E_RNA) where: Base-Base interactions energy: -149.769 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.052 local terms energy: -85.612912 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -23.854 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -237.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465776 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.035 local terms energy: -78.253307 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -229.144869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.144869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.144869 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -72.950 Base-Backbone interact. energy: 0.236 local terms energy: -74.799740 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -221.504835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.504835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.504835 (E_RNA) where: Base-Base interactions energy: -142.096 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.007 local terms energy: -79.401346 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -208.911181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.911181 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -61.834 Base-Backbone interact. energy: 0.096 local terms energy: -75.328483 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -99.322422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.322422 (E_RNA) where: Base-Base interactions energy: -34.747 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.043 local terms energy: -64.532954 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -7.909 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -153.871719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.871719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.871719 (E_RNA) where: Base-Base interactions energy: -82.061 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.280 local terms energy: -71.530755 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -86.969943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.969943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.969943 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.575 local terms energy: -43.299383 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -6.432 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: 0.677 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: 440 Temperature: 1.300000 Total energy: -83.018739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.018739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.018739 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -38.368 Base-Backbone interact. energy: -0.023 local terms energy: -44.565806 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -2.191 tors. eta vs tors. theta energy: -1.471 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.949100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.949100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.949100 (E_RNA) where: Base-Base interactions energy: -58.465 where: short stacking energy: -31.494 Base-Backbone interact. energy: 0.062 local terms energy: -50.545425 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -7.693 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -232.290700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.290700 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -72.045 Base-Backbone interact. energy: 0.478 local terms energy: -81.119383 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -237.334894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.334894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.334894 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.028 local terms energy: -81.466576 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -238.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500290 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -76.285 Base-Backbone interact. energy: -0.009 local terms energy: -82.760245 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -232.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.231480 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.005 local terms energy: -72.619415 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -210.977719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.977719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977719 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.219 local terms energy: -73.820529 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -11.773 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -149.267492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.267492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267492 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -45.198 Base-Backbone interact. energy: -0.061 local terms energy: -63.424048 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -93.587549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.587549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.587549 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.029 local terms energy: -57.199129 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -91.296456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.296456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.296456 (E_RNA) where: Base-Base interactions energy: -35.072 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.341 local terms energy: -55.883891 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -83.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.203514 (E_RNA) where: Base-Base interactions energy: -31.135 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.129 local terms energy: -51.939998 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -73.036245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.036245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.036245 (E_RNA) where: Base-Base interactions energy: -24.975 where: short stacking energy: -23.107 Base-Backbone interact. energy: -0.383 local terms energy: -47.677437 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -1.745 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -242.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.632665 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.003 local terms energy: -86.865572 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -232.917096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.917096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.917096 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.029 local terms energy: -77.164724 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.591 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -222.829632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.829632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829632 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -68.910 Base-Backbone interact. energy: -0.001 local terms energy: -84.126969 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -225.231423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231423 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -64.809 Base-Backbone interact. energy: 0.121 local terms energy: -74.815474 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -222.557297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.557297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.557297 (E_RNA) where: Base-Base interactions energy: -146.020 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.103 local terms energy: -76.434169 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.797 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -147.447450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.447450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.447450 (E_RNA) where: Base-Base interactions energy: -85.601 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.161 local terms energy: -61.685690 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -6.210 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -95.816211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.816211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816211 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.013 local terms energy: -62.347483 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -93.012251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.012251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.012251 (E_RNA) where: Base-Base interactions energy: -38.374 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.096 local terms energy: -54.542701 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -121.148883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.148883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.148883 (E_RNA) where: Base-Base interactions energy: -60.127 where: short stacking energy: -30.476 Base-Backbone interact. energy: 0.281 local terms energy: -61.302427 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -71.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.594809 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.100 local terms energy: -50.331681 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -231.592767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.592767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.592767 (E_RNA) where: Base-Base interactions energy: -148.579 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.098 local terms energy: -82.916080 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -237.562573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562573 (E_RNA) where: Base-Base interactions energy: -151.994 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.002 local terms energy: -85.566510 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -226.235906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.235906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.235906 (E_RNA) where: Base-Base interactions energy: -151.669 where: short stacking energy: -74.762 Base-Backbone interact. energy: -0.091 local terms energy: -74.475510 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -223.833873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.833873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.833873 (E_RNA) where: Base-Base interactions energy: -148.197 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.010 local terms energy: -75.626273 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -229.910235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.910235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.910235 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.208 local terms energy: -81.956184 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -22.689 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -137.510840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.510840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.510840 (E_RNA) where: Base-Base interactions energy: -75.153 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.046 local terms energy: -62.312296 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -6.940 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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -86.862096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.862096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.862096 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -42.346 Base-Backbone interact. energy: -0.001 local terms energy: -44.515350 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -131.324615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.324615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.324615 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.155 local terms energy: -46.843009 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.704 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -73.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.704214 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -23.725 Base-Backbone interact. energy: 0.100 local terms energy: -38.722174 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -89.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386482 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.125 local terms energy: -46.691564 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -4.065 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -235.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.223013 (E_RNA) where: Base-Base interactions energy: -152.187 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.000 local terms energy: -83.035818 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -25.620 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -235.333011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333011 (E_RNA) where: Base-Base interactions energy: -152.944 where: short stacking energy: -76.029 Base-Backbone interact. energy: -0.033 local terms energy: -82.356250 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -235.847074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847074 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.001 local terms energy: -73.893282 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -225.501725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.501725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.501725 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -80.763 Base-Backbone interact. energy: 0.654 local terms energy: -77.482512 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -224.277228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.277228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.277228 (E_RNA) where: Base-Base interactions energy: -147.367 where: short stacking energy: -68.914 Base-Backbone interact. energy: 0.062 local terms energy: -76.972642 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -147.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.734037 (E_RNA) where: Base-Base interactions energy: -76.168 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.311 local terms energy: -71.254730 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -13.360 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -132.999818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.999818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.999818 (E_RNA) where: Base-Base interactions energy: -71.468 where: short stacking energy: -41.824 Base-Backbone interact. energy: -0.399 local terms energy: -61.132744 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -84.552850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.552850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.552850 (E_RNA) where: Base-Base interactions energy: -32.162 where: short stacking energy: -18.953 Base-Backbone interact. energy: -0.300 local terms energy: -52.091035 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -90.241804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.241804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.241804 (E_RNA) where: Base-Base interactions energy: -37.442 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.227 local terms energy: -52.572769 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -80.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.960135 (E_RNA) where: Base-Base interactions energy: -28.151 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.125 local terms energy: -52.684474 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -4.485 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) out arg RESULTS//1/mirna-9531c76e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -235.778179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.778179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.778179 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.427 local terms energy: -82.828110 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -236.034280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.034280 (E_RNA) where: Base-Base interactions energy: -147.549 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.039 local terms energy: -88.446387 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -22.570 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -226.691452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.691452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.691452 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.003 local terms energy: -75.594744 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -20.951 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: 445 Temperature: 1.050000 Total energy: -219.443250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.443250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.443250 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.115 local terms energy: -73.967629 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -220.495507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.495507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.495507 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.008 local terms energy: -76.603895 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -144.701868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.701868 (E_RNA) where: Base-Base interactions energy: -84.067 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.313 local terms energy: -60.321716 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -149.298954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.298954 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -41.146 Base-Backbone interact. energy: -0.474 local terms energy: -59.121696 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -7.623 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -81.078395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.078395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.078395 (E_RNA) where: Base-Base interactions energy: -28.246 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.416 local terms energy: -52.416301 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -78.010496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.010496 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.163 local terms energy: -44.383718 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -80.809680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.809680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.809680 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.190 local terms energy: -51.095904 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -5.215 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -3.958 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE